(2-hexadecylphenyl) prop-2-enoate

C25H40O2 — CID 141143244

IUPAC(2-hexadecylphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1CCCCCCCCCCCCCCCC
InChIInChI=1S/C25H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-24(23)27-25(26)4-2/h4,18-19,21-22H,2-3,5-17,20H2,1H3
InChIKeyRXONGGQFLLIWIA-UHFFFAOYSA-N
MW372.59 g/mol
LogP7.80
Rot. Bonds17

About (2-hexadecylphenyl) prop-2-enoate

(2-hexadecylphenyl) prop-2-enoate (PubChem CID 141143244) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is (2-hexadecylphenyl) prop-2-enoate.

Molecular Properties

Compound Name(2-hexadecylphenyl) prop-2-enoate
PubChem CID141143244
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name(2-hexadecylphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1CCCCCCCCCCCCCCCC
InChIInChI=1S/C25H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-24(23)27-25(26)4-2/h4,18-19,21-22H,2-3,5-17,20H2,1H3
InChIKeyRXONGGQFLLIWIA-UHFFFAOYSA-N
XLogP7.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 57.80
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-nonylphenyl) prop-2-enoate;oxirane
CID 87854585
(2-ethoxy-3-nonylphenyl) prop-2-enoate
CID 18622959
(2-octadecylphenyl) 2-methylprop-2-enoate
CID 141143341
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
(2-hexylphenyl) propanoate
CID 173224312
(2-pentylphenyl) hydrogen carbonate
CID 66866102
2-(2-nonylphenyl)ethyl prop-2-enoate
CID 67822598
[1-hydroxy-2-(2-nonylphenoxy)propan-2-yl] prop-2-enoate
CID 175467631
ethyl (2-heptylphenyl) carbonate
CID 67181360
octyl (2-pentylphenyl) carbonate
CID 67181173
butyl (2-decylphenyl) carbonate
CID 67182932
(2-methylphenyl) (2-octylphenyl) carbonate
CID 67181635

Frequently Asked Questions

What is the IUPAC name of (2-hexadecylphenyl) prop-2-enoate?
The IUPAC name of (2-hexadecylphenyl) prop-2-enoate (CID 141143244) is (2-hexadecylphenyl) prop-2-enoate.
What is the SMILES notation for (2-hexadecylphenyl) prop-2-enoate?
The canonical SMILES for (2-hexadecylphenyl) prop-2-enoate is C=CC(=O)Oc1ccccc1CCCCCCCCCCCCCCCC.
What is the InChIKey of (2-hexadecylphenyl) prop-2-enoate?
The InChIKey is RXONGGQFLLIWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-24(23)27-25(26)4-2/h4,18-19,21-22H,2-3,5-17,20H2,1H3.
What are the key properties of (2-hexadecylphenyl) prop-2-enoate?
(2-hexadecylphenyl) prop-2-enoate has a molecular weight of 372.59 g/mol, XLogP of 7.80, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexadecylphenyl) prop-2-enoate is sourced from PubChem (CID 141143244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).