7-(2-phenylethyl)hexadec-9-enoic acid

C24H38O2 — CID 162961291

IUPAC7-(2-phenylethyl)hexadec-9-enoic acid
SMILESCCCCCCC=CCC(CCCCCC(=O)O)CCc1ccccc1
InChIInChI=1S/C24H38O2/c1-2-3-4-5-6-7-10-15-22(18-13-9-14-19-24(25)26)20-21-23-16-11-8-12-17-23/h7-8,10-12,16-17,22H,2-6,9,13-15,18-21H2,1H3,(H,25,26)
InChIKeyNMFIWEWVSZZXKA-UHFFFAOYSA-N
MW358.57 g/mol
LogP7.19
Rot. Bonds16

About 7-(2-phenylethyl)hexadec-9-enoic acid

7-(2-phenylethyl)hexadec-9-enoic acid (PubChem CID 162961291) has the molecular formula C24H38O2 and a molecular weight of 358.57 g/mol. Its IUPAC name is 7-(2-phenylethyl)hexadec-9-enoic acid.

Molecular Properties

Compound Name7-(2-phenylethyl)hexadec-9-enoic acid
PubChem CID162961291
Molecular FormulaC24H38O2
Molecular Weight358.57 g/mol
Exact Mass358.29
IUPAC Name7-(2-phenylethyl)hexadec-9-enoic acid
SMILESCCCCCCC=CCC(CCCCCC(=O)O)CCc1ccccc1
InChIInChI=1S/C24H38O2/c1-2-3-4-5-6-7-10-15-22(18-13-9-14-19-24(25)26)20-21-23-16-11-8-12-17-23/h7-8,10-12,16-17,22H,2-6,9,13-15,18-21H2,1H3,(H,25,26)
InChIKeyNMFIWEWVSZZXKA-UHFFFAOYSA-N
XLogP7.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

octadec-9-enoic acid;phenylmethanol
CID 67916229
(E)-1-phenyldodec-5-en-3-ol
CID 15370002
(Z)-octadec-9-enoic acid;phenylmethanamine
CID 56592825
10-methyl-15-phenylpentadec-8-enoic acid
CID 70475145
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
9-ethyloctadec-12-enoic acid
CID 91579793
12-hydroxyicos-14-enoic acid
CID 169277255
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
(Z)-9-methylheptadec-6-enoic acid
CID 52921788
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222

Frequently Asked Questions

What is the IUPAC name of 7-(2-phenylethyl)hexadec-9-enoic acid?
The IUPAC name of 7-(2-phenylethyl)hexadec-9-enoic acid (CID 162961291) is 7-(2-phenylethyl)hexadec-9-enoic acid.
What is the SMILES notation for 7-(2-phenylethyl)hexadec-9-enoic acid?
The canonical SMILES for 7-(2-phenylethyl)hexadec-9-enoic acid is CCCCCCC=CCC(CCCCCC(=O)O)CCc1ccccc1.
What is the InChIKey of 7-(2-phenylethyl)hexadec-9-enoic acid?
The InChIKey is NMFIWEWVSZZXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O2/c1-2-3-4-5-6-7-10-15-22(18-13-9-14-19-24(25)26)20-21-23-16-11-8-12-17-23/h7-8,10-12,16-17,22H,2-6,9,13-15,18-21H2,1H3,(H,25,26).
What are the key properties of 7-(2-phenylethyl)hexadec-9-enoic acid?
7-(2-phenylethyl)hexadec-9-enoic acid has a molecular weight of 358.57 g/mol, XLogP of 7.19, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-phenylethyl)hexadec-9-enoic acid is sourced from PubChem (CID 162961291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).