6-[4-[3-[3-[4-[3-[(4-ethylcyclohexyl)methoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]propoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate

C42H56O10 — CID 123343081

IUPAC6-[4-[3-[3-[4-[3-[(4-ethylcyclohexyl)methoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]propoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(C=CC(=O)OCCCOc2ccc(C=CC(=O)OCC3CCC(CC)CC3)cc2OC)cc1OC
InChIInChI=1S/C42H56O10/c1-6-32-12-14-35(15-13-32)30-52-41(44)23-19-34-17-21-37(39(29-34)47-5)49-26-11-27-50-40(43)22-18-33-16-20-36(38(28-33)46-4)48-24-9-7-8-10-25-51-42(45)31(2)3/h16-23,28-29,32,35H,2,6-15,24-27,30H2,1,3-5H3
InChIKeyIQJLLWQKQVWZJC-UHFFFAOYSA-N
MW720.90 g/mol
LogP8.56
Rot. Bonds23

About 6-[4-[3-[3-[4-[3-[(4-ethylcyclohexyl)methoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]propoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate

6-[4-[3-[3-[4-[3-[(4-ethylcyclohexyl)methoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]propoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate (PubChem CID 123343081) has the molecular formula C42H56O10 and a molecular weight of 720.90 g/mol. Its IUPAC name is 6-[4-[3-[3-[4-[3-[(4-ethylcyclohexyl)methoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]propoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-[4-[3-[3-[4-[3-[(4-ethylcyclohexyl)methoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]propoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
PubChem CID123343081
Molecular FormulaC42H56O10
Molecular Weight720.90 g/mol
Exact Mass720.39
IUPAC Name6-[4-[3-[3-[4-[3-[(4-ethylcyclohexyl)methoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]propoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(C=CC(=O)OCCCOc2ccc(C=CC(=O)OCC3CCC(CC)CC3)cc2OC)cc1OC
InChIInChI=1S/C42H56O10/c1-6-32-12-14-35(15-13-32)30-52-41(44)23-19-34-17-21-37(39(29-34)47-5)49-26-11-27-50-40(43)22-18-33-16-20-36(38(28-33)46-4)48-24-9-7-8-10-25-51-42(45)31(2)3/h16-23,28-29,32,35H,2,6-15,24-27,30H2,1,3-5H3
InChIKeyIQJLLWQKQVWZJC-UHFFFAOYSA-N
XLogP8.56
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.90
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[4-[3-[3-[4-[3-[(4-ethylcyclohexyl)methoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]propoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate with MolForge

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Related Compounds

7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate
CID 69118218
6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 86594318
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyhexyl 2-methylprop-2-enoate
CID 59608803
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 18690292
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 162255990
[2-butyl-8-[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]octyl] 2-methylprop-2-enoate
CID 67981387
[4-[(E)-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 90137799

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[3-[4-[3-[(4-ethylcyclohexyl)methoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]propoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate?
The IUPAC name of 6-[4-[3-[3-[4-[3-[(4-ethylcyclohexyl)methoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]propoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate (CID 123343081) is 6-[4-[3-[3-[4-[3-[(4-ethylcyclohexyl)methoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]propoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-[4-[3-[3-[4-[3-[(4-ethylcyclohexyl)methoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]propoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-[4-[3-[3-[4-[3-[(4-ethylcyclohexyl)methoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]propoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCOc1ccc(C=CC(=O)OCCCOc2ccc(C=CC(=O)OCC3CCC(CC)CC3)cc2OC)cc1OC.
What is the InChIKey of 6-[4-[3-[3-[4-[3-[(4-ethylcyclohexyl)methoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]propoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate?
The InChIKey is IQJLLWQKQVWZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56O10/c1-6-32-12-14-35(15-13-32)30-52-41(44)23-19-34-17-21-37(39(29-34)47-5)49-26-11-27-50-40(43)22-18-33-16-20-36(38(28-33)46-4)48-24-9-7-8-10-25-51-42(45)31(2)3/h16-23,28-29,32,35H,2,6-15,24-27,30H2,1,3-5H3.
What are the key properties of 6-[4-[3-[3-[4-[3-[(4-ethylcyclohexyl)methoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]propoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate?
6-[4-[3-[3-[4-[3-[(4-ethylcyclohexyl)methoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]propoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate has a molecular weight of 720.90 g/mol, XLogP of 8.56, 23 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[3-[4-[3-[(4-ethylcyclohexyl)methoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]propoxy]-3-oxoprop-1-enyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 123343081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).