[3-ethyl-1-(1-naphthalen-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-3-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-methyl-1-(1-phenanthren-9-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate

C103H124O12 — CID 162213749

IUPAC[3-ethyl-1-(1-naphthalen-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-3-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-methyl-1-(1-phenanthren-9-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CC)CCOC(C)c1cc2ccccc2c2ccccc12.C=C(C)C(=O)OC(CC)(CC)CCOC(C)c1ccc2c(ccc3ccccc32)c1.C=C(C)C(=O)OC(CC)(CC)CCOC(C)c1ccc2ccc3ccccc3c2c1.C=C(C)C(=O)OC(CC)(CC)CCOC(C)c1ccc2ccccc2c1
InChIInChI=1S/2C27H32O3.C26H30O3.C23H30O3/c1-6-27(7-2,30-26(28)19(3)4)16-17-29-20(5)22-14-15-25-23(18-22)13-12-21-10-8-9-11-24(21)25;1-6-27(7-2,30-26(28)19(3)4)16-17-29-20(5)23-15-14-22-13-12-21-10-8-9-11-24(21)25(22)18-23;1-6-26(5,29-25(27)18(2)3)15-16-28-19(4)24-17-20-11-7-8-12-21(20)22-13-9-10-14-23(22)24;1-6-23(7-2,26-22(24)17(3)4)14-15-25-18(5)20-13-12-19-10-8-9-11-21(19)16-20/h2*8-15,18,20H,3,6-7,16-17H2,1-2,4-5H3;7-14,17,19H,2,6,15-16H2,1,3-5H3;8-13,16,18H,3,6-7,14-15H2,1-2,4-5H3
InChIKeyZTEVJCMXFBIKKO-UHFFFAOYSA-N
MW1554.11 g/mol
LogP27.01
Rot. Bonds35

About [3-ethyl-1-(1-naphthalen-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-3-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-methyl-1-(1-phenanthren-9-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate

[3-ethyl-1-(1-naphthalen-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-3-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-methyl-1-(1-phenanthren-9-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate (PubChem CID 162213749) has the molecular formula C103H124O12 and a molecular weight of 1554.11 g/mol. Its IUPAC name is [3-ethyl-1-(1-naphthalen-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-3-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-methyl-1-(1-phenanthren-9-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-ethyl-1-(1-naphthalen-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-3-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-methyl-1-(1-phenanthren-9-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate
PubChem CID162213749
Molecular FormulaC103H124O12
Molecular Weight1554.11 g/mol
Exact Mass1552.91
IUPAC Name[3-ethyl-1-(1-naphthalen-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-3-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-methyl-1-(1-phenanthren-9-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CC)CCOC(C)c1cc2ccccc2c2ccccc12.C=C(C)C(=O)OC(CC)(CC)CCOC(C)c1ccc2c(ccc3ccccc32)c1.C=C(C)C(=O)OC(CC)(CC)CCOC(C)c1ccc2ccc3ccccc3c2c1.C=C(C)C(=O)OC(CC)(CC)CCOC(C)c1ccc2ccccc2c1
InChIInChI=1S/2C27H32O3.C26H30O3.C23H30O3/c1-6-27(7-2,30-26(28)19(3)4)16-17-29-20(5)22-14-15-25-23(18-22)13-12-21-10-8-9-11-24(21)25;1-6-27(7-2,30-26(28)19(3)4)16-17-29-20(5)23-15-14-22-13-12-21-10-8-9-11-24(21)25(22)18-23;1-6-26(5,29-25(27)18(2)3)15-16-28-19(4)24-17-20-11-7-8-12-21(20)22-13-9-10-14-23(22)24;1-6-23(7-2,26-22(24)17(3)4)14-15-25-18(5)20-13-12-19-10-8-9-11-21(19)16-20/h2*8-15,18,20H,3,6-7,16-17H2,1-2,4-5H3;7-14,17,19H,2,6,15-16H2,1,3-5H3;8-13,16,18H,3,6-7,14-15H2,1-2,4-5H3
InChIKeyZTEVJCMXFBIKKO-UHFFFAOYSA-N
XLogP27.01
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds35
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001554.11
LogP ≤ 527.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [3-ethyl-1-(1-naphthalen-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-3-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-methyl-1-(1-phenanthren-9-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[2-methyl-4-(1-naphthalen-2-ylethoxy)butan-2-yl] 2-methylprop-2-enoate
CID 59482716
[3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] prop-2-enoate
CID 59482876
[2-methyl-4-(1-phenanthren-9-ylethoxy)butan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 59482784
[2-methyl-4-(1-phenanthren-3-ylethoxy)butan-2-yl] prop-2-enoate
CID 59482831
2-phenanthren-1-ylpropan-2-yl 2-methylprop-2-enoate
CID 177106309
3-propan-2-ylchrysene
CID 54288405
[1-(3-ethyl-1-hydroxypentan-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate
CID 89265326
[3-ethyl-3-(2-methylprop-2-enoyloxy)pentoxy]-oxophosphanium
CID 150378416
chrysene;2-methylprop-1-ene
CID 173244266
[1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-ethylpentan-3-yl] 2-methylprop-2-enoate
CID 139548622
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl 2-methylprop-2-enoate
CID 176884513

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-1-(1-naphthalen-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-3-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-methyl-1-(1-phenanthren-9-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [3-ethyl-1-(1-naphthalen-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-3-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-methyl-1-(1-phenanthren-9-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate (CID 162213749) is [3-ethyl-1-(1-naphthalen-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-3-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-methyl-1-(1-phenanthren-9-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-ethyl-1-(1-naphthalen-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-3-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-methyl-1-(1-phenanthren-9-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [3-ethyl-1-(1-naphthalen-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-3-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-methyl-1-(1-phenanthren-9-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(CC)CCOC(C)c1cc2ccccc2c2ccccc12.C=C(C)C(=O)OC(CC)(CC)CCOC(C)c1ccc2c(ccc3ccccc32)c1.C=C(C)C(=O)OC(CC)(CC)CCOC(C)c1ccc2ccc3ccccc3c2c1.C=C(C)C(=O)OC(CC)(CC)CCOC(C)c1ccc2ccccc2c1.
What is the InChIKey of [3-ethyl-1-(1-naphthalen-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-3-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-methyl-1-(1-phenanthren-9-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate?
The InChIKey is ZTEVJCMXFBIKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H32O3.C26H30O3.C23H30O3/c1-6-27(7-2,30-26(28)19(3)4)16-17-29-20(5)22-14-15-25-23(18-22)13-12-21-10-8-9-11-24(21)25;1-6-27(7-2,30-26(28)19(3)4)16-17-29-20(5)23-15-14-22-13-12-21-10-8-9-11-24(21)25(22)18-23;1-6-26(5,29-25(27)18(2)3)15-16-28-19(4)24-17-20-11-7-8-12-21(20)22-13-9-10-14-23(22)24;1-6-23(7-2,26-22(24)17(3)4)14-15-25-18(5)20-13-12-19-10-8-9-11-21(19)16-20/h2*8-15,18,20H,3,6-7,16-17H2,1-2,4-5H3;7-14,17,19H,2,6,15-16H2,1,3-5H3;8-13,16,18H,3,6-7,14-15H2,1-2,4-5H3.
What are the key properties of [3-ethyl-1-(1-naphthalen-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-3-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-methyl-1-(1-phenanthren-9-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate?
[3-ethyl-1-(1-naphthalen-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-3-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-methyl-1-(1-phenanthren-9-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate has a molecular weight of 1554.11 g/mol, XLogP of 27.01, 35 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-1-(1-naphthalen-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-2-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-ethyl-1-(1-phenanthren-3-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate;[3-methyl-1-(1-phenanthren-9-ylethoxy)pentan-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 162213749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).