[4-[7-[4-(3-ethoxyphenoxy)-2-methylbutan-2-yl]oxy-2,3,3-trimethylheptan-2-yl]oxy-2-methyl-3-phenylbutan-2-yl] prop-2-enoate

C37H56O6 — CID 138598797

IUPAC[4-[7-[4-(3-ethoxyphenoxy)-2-methylbutan-2-yl]oxy-2,3,3-trimethylheptan-2-yl]oxy-2-methyl-3-phenylbutan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)C(COC(C)(C)C(C)(C)CCCCOC(C)(C)CCOc1cccc(OCC)c1)c1ccccc1
InChIInChI=1S/C37H56O6/c1-11-33(38)43-36(7,8)32(29-19-14-13-15-20-29)28-42-37(9,10)34(3,4)23-16-17-25-41-35(5,6)24-26-40-31-22-18-21-30(27-31)39-12-2/h11,13-15,18-22,27,32H,1,12,16-17,23-26,28H2,2-10H3
InChIKeyYPRUIYHBMYENAM-UHFFFAOYSA-N
MW596.85 g/mol
LogP8.93
Rot. Bonds20

About [4-[7-[4-(3-ethoxyphenoxy)-2-methylbutan-2-yl]oxy-2,3,3-trimethylheptan-2-yl]oxy-2-methyl-3-phenylbutan-2-yl] prop-2-enoate

[4-[7-[4-(3-ethoxyphenoxy)-2-methylbutan-2-yl]oxy-2,3,3-trimethylheptan-2-yl]oxy-2-methyl-3-phenylbutan-2-yl] prop-2-enoate (PubChem CID 138598797) has the molecular formula C37H56O6 and a molecular weight of 596.85 g/mol. Its IUPAC name is [4-[7-[4-(3-ethoxyphenoxy)-2-methylbutan-2-yl]oxy-2,3,3-trimethylheptan-2-yl]oxy-2-methyl-3-phenylbutan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[4-[7-[4-(3-ethoxyphenoxy)-2-methylbutan-2-yl]oxy-2,3,3-trimethylheptan-2-yl]oxy-2-methyl-3-phenylbutan-2-yl] prop-2-enoate
PubChem CID138598797
Molecular FormulaC37H56O6
Molecular Weight596.85 g/mol
Exact Mass596.41
IUPAC Name[4-[7-[4-(3-ethoxyphenoxy)-2-methylbutan-2-yl]oxy-2,3,3-trimethylheptan-2-yl]oxy-2-methyl-3-phenylbutan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)C(COC(C)(C)C(C)(C)CCCCOC(C)(C)CCOc1cccc(OCC)c1)c1ccccc1
InChIInChI=1S/C37H56O6/c1-11-33(38)43-36(7,8)32(29-19-14-13-15-20-29)28-42-37(9,10)34(3,4)23-16-17-25-41-35(5,6)24-26-40-31-22-18-21-30(27-31)39-12-2/h11,13-15,18-22,27,32H,1,12,16-17,23-26,28H2,2-10H3
InChIKeyYPRUIYHBMYENAM-UHFFFAOYSA-N
XLogP8.93
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.85
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[7-[4-(3-ethoxyphenoxy)-2-methylbutan-2-yl]oxy-2,3,3-trimethylheptan-2-yl]oxy-2-methyl-3-phenylbutan-2-yl] prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[2-methyl-3-(phenoxymethyl)-4-[2,3,3-trimethyl-7-[2-methyl-4-[3-[3-methyl-3-[5,5,6-trimethyl-6-[3-methyl-2-(phenoxymethyl)-3-prop-2-enoyloxybutoxy]heptoxy]butoxy]phenoxy]butan-2-yl]oxyheptan-2-yl]oxybutan-2-yl] prop-2-enoate
CID 123466130
(4-anthracen-2-yloxy-2-methylbutan-2-yl) prop-2-enoate
CID 59482774
(3-ethoxyphenyl) prop-2-enoate
CID 54380290
2-amino-4-(3-ethoxyphenoxy)-2-methylbutanamide
CID 62336178
3-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 101392903
3-[2-(3-ethoxyphenyl)sulfanylethoxy]benzoic acid
CID 20994278
2-(3-ethoxyphenoxy)-2-phenylacetic acid
CID 62338438
ethyl 2-amino-4-(3-ethoxyphenoxy)-2-methylbutanoate
CID 62337690
(2,2,2-triethoxy-1-phenoxyethyl) prop-2-enoate
CID 139774262
5-(3-ethoxyphenoxy)-2-(ethylamino)-2-methylpentanamide
CID 62337288
(E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
CID 167993814
2-(cyclopropylamino)-4-(3-ethoxyphenoxy)-2-methylbutanamide
CID 62337489

Frequently Asked Questions

What is the IUPAC name of [4-[7-[4-(3-ethoxyphenoxy)-2-methylbutan-2-yl]oxy-2,3,3-trimethylheptan-2-yl]oxy-2-methyl-3-phenylbutan-2-yl] prop-2-enoate?
The IUPAC name of [4-[7-[4-(3-ethoxyphenoxy)-2-methylbutan-2-yl]oxy-2,3,3-trimethylheptan-2-yl]oxy-2-methyl-3-phenylbutan-2-yl] prop-2-enoate (CID 138598797) is [4-[7-[4-(3-ethoxyphenoxy)-2-methylbutan-2-yl]oxy-2,3,3-trimethylheptan-2-yl]oxy-2-methyl-3-phenylbutan-2-yl] prop-2-enoate.
What is the SMILES notation for [4-[7-[4-(3-ethoxyphenoxy)-2-methylbutan-2-yl]oxy-2,3,3-trimethylheptan-2-yl]oxy-2-methyl-3-phenylbutan-2-yl] prop-2-enoate?
The canonical SMILES for [4-[7-[4-(3-ethoxyphenoxy)-2-methylbutan-2-yl]oxy-2,3,3-trimethylheptan-2-yl]oxy-2-methyl-3-phenylbutan-2-yl] prop-2-enoate is C=CC(=O)OC(C)(C)C(COC(C)(C)C(C)(C)CCCCOC(C)(C)CCOc1cccc(OCC)c1)c1ccccc1.
What is the InChIKey of [4-[7-[4-(3-ethoxyphenoxy)-2-methylbutan-2-yl]oxy-2,3,3-trimethylheptan-2-yl]oxy-2-methyl-3-phenylbutan-2-yl] prop-2-enoate?
The InChIKey is YPRUIYHBMYENAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56O6/c1-11-33(38)43-36(7,8)32(29-19-14-13-15-20-29)28-42-37(9,10)34(3,4)23-16-17-25-41-35(5,6)24-26-40-31-22-18-21-30(27-31)39-12-2/h11,13-15,18-22,27,32H,1,12,16-17,23-26,28H2,2-10H3.
What are the key properties of [4-[7-[4-(3-ethoxyphenoxy)-2-methylbutan-2-yl]oxy-2,3,3-trimethylheptan-2-yl]oxy-2-methyl-3-phenylbutan-2-yl] prop-2-enoate?
[4-[7-[4-(3-ethoxyphenoxy)-2-methylbutan-2-yl]oxy-2,3,3-trimethylheptan-2-yl]oxy-2-methyl-3-phenylbutan-2-yl] prop-2-enoate has a molecular weight of 596.85 g/mol, XLogP of 8.93, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-[4-(3-ethoxyphenoxy)-2-methylbutan-2-yl]oxy-2,3,3-trimethylheptan-2-yl]oxy-2-methyl-3-phenylbutan-2-yl] prop-2-enoate is sourced from PubChem (CID 138598797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).