14-methylpentadecyl 3-phenylprop-2-enoate

C25H40O2 — CID 141090504

IUPAC14-methylpentadecyl 3-phenylprop-2-enoate
SMILESCC(C)CCCCCCCCCCCCCOC(=O)C=Cc1ccccc1
InChIInChI=1S/C25H40O2/c1-23(2)17-13-10-8-6-4-3-5-7-9-11-16-22-27-25(26)21-20-24-18-14-12-15-19-24/h12,14-15,18-21,23H,3-11,13,16-17,22H2,1-2H3
InChIKeyLJMHKINTSFSDAT-UHFFFAOYSA-N
MW372.59 g/mol
LogP7.58
Rot. Bonds16

About 14-methylpentadecyl 3-phenylprop-2-enoate

14-methylpentadecyl 3-phenylprop-2-enoate (PubChem CID 141090504) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is 14-methylpentadecyl 3-phenylprop-2-enoate.

Molecular Properties

Compound Name14-methylpentadecyl 3-phenylprop-2-enoate
PubChem CID141090504
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name14-methylpentadecyl 3-phenylprop-2-enoate
SMILESCC(C)CCCCCCCCCCCCCOC(=O)C=Cc1ccccc1
InChIInChI=1S/C25H40O2/c1-23(2)17-13-10-8-6-4-3-5-7-9-11-16-22-27-25(26)21-20-24-18-14-12-15-19-24/h12,14-15,18-21,23H,3-11,13,16-17,22H2,1-2H3
InChIKeyLJMHKINTSFSDAT-UHFFFAOYSA-N
XLogP7.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

6-methylheptyl 5-phenylpenta-2,4-dienoate
CID 175772411
3,7-dimethyloctyl (E)-3-phenylprop-2-enoate
CID 12944529
6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 22341896
5-hydroxypentyl 3-phenylprop-2-enoate
CID 71335867
7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440796
6-aminohexyl (E)-3-phenylprop-2-enoate;hydrochloride
CID 19066595
2-(3-methylbutylamino)ethyl (E)-3-phenylprop-2-enoate
CID 82532023
bis(11-methyldodecyl) (E)-but-2-enedioate
CID 6366102
4-bromobutyl 3-phenylprop-2-enoate
CID 72801384
4-(dimethylamino)butyl (E)-3-phenylprop-2-enoate
CID 21249779
4-(dimethylamino)butyl 3-phenylprop-2-enoate
CID 70229404
(Z)-4-(9-methyldecoxy)-4-oxobut-2-enoic acid
CID 156869843

Frequently Asked Questions

What is the IUPAC name of 14-methylpentadecyl 3-phenylprop-2-enoate?
The IUPAC name of 14-methylpentadecyl 3-phenylprop-2-enoate (CID 141090504) is 14-methylpentadecyl 3-phenylprop-2-enoate.
What is the SMILES notation for 14-methylpentadecyl 3-phenylprop-2-enoate?
The canonical SMILES for 14-methylpentadecyl 3-phenylprop-2-enoate is CC(C)CCCCCCCCCCCCCOC(=O)C=Cc1ccccc1.
What is the InChIKey of 14-methylpentadecyl 3-phenylprop-2-enoate?
The InChIKey is LJMHKINTSFSDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O2/c1-23(2)17-13-10-8-6-4-3-5-7-9-11-16-22-27-25(26)21-20-24-18-14-12-15-19-24/h12,14-15,18-21,23H,3-11,13,16-17,22H2,1-2H3.
What are the key properties of 14-methylpentadecyl 3-phenylprop-2-enoate?
14-methylpentadecyl 3-phenylprop-2-enoate has a molecular weight of 372.59 g/mol, XLogP of 7.58, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methylpentadecyl 3-phenylprop-2-enoate is sourced from PubChem (CID 141090504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).