2-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl prop-2-enoate

C27H44O3 — CID 87831386

IUPAC2-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1cc(C(C)(C)CCCCC)c(O)c(C(C)(C)CCCCC)c1
InChIInChI=1S/C27H44O3/c1-8-11-13-16-26(4,5)22-19-21(15-18-30-24(28)10-3)20-23(25(22)29)27(6,7)17-14-12-9-2/h10,19-20,29H,3,8-9,11-18H2,1-2,4-7H3
InChIKeyVMLCURAQCQQMPV-UHFFFAOYSA-N
MW416.65 g/mol
LogP7.38
Rot. Bonds14

About 2-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl prop-2-enoate

2-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl prop-2-enoate (PubChem CID 87831386) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is 2-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl prop-2-enoate
PubChem CID87831386
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name2-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1cc(C(C)(C)CCCCC)c(O)c(C(C)(C)CCCCC)c1
InChIInChI=1S/C27H44O3/c1-8-11-13-16-26(4,5)22-19-21(15-18-30-24(28)10-3)20-23(25(22)29)27(6,7)17-14-12-9-2/h10,19-20,29H,3,8-9,11-18H2,1-2,4-7H3
InChIKeyVMLCURAQCQQMPV-UHFFFAOYSA-N
XLogP7.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate
CID 545786
2-[[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]methoxy]ethyl prop-2-enoate
CID 88811774
3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid
CID 54423476
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
2-[methyl(2-methylheptan-2-yl)amino]ethyl prop-2-enoate
CID 89177334
2-(2-nonylphenyl)ethyl prop-2-enoate
CID 67822598

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl prop-2-enoate?
The IUPAC name of 2-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl prop-2-enoate (CID 87831386) is 2-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl prop-2-enoate is C=CC(=O)OCCc1cc(C(C)(C)CCCCC)c(O)c(C(C)(C)CCCCC)c1.
What is the InChIKey of 2-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl prop-2-enoate?
The InChIKey is VMLCURAQCQQMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O3/c1-8-11-13-16-26(4,5)22-19-21(15-18-30-24(28)10-3)20-23(25(22)29)27(6,7)17-14-12-9-2/h10,19-20,29H,3,8-9,11-18H2,1-2,4-7H3.
What are the key properties of 2-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl prop-2-enoate?
2-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl prop-2-enoate has a molecular weight of 416.65 g/mol, XLogP of 7.38, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 87831386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).