15-(3-methylphenyl)pentadec-5-enoic acid

C22H34O2 — CID 54509091

IUPAC15-(3-methylphenyl)pentadec-5-enoic acid
SMILESCc1cccc(CCCCCCCCCC=CCCCC(=O)O)c1
InChIInChI=1S/C22H34O2/c1-20-15-14-17-21(19-20)16-12-10-8-6-4-2-3-5-7-9-11-13-18-22(23)24/h7,9,14-15,17,19H,2-6,8,10-13,16,18H2,1H3,(H,23,24)
InChIKeyYHVGRWBOWDUEHE-UHFFFAOYSA-N
MW330.51 g/mol
LogP6.47
Rot. Bonds14

About 15-(3-methylphenyl)pentadec-5-enoic acid

15-(3-methylphenyl)pentadec-5-enoic acid (PubChem CID 54509091) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is 15-(3-methylphenyl)pentadec-5-enoic acid.

Molecular Properties

Compound Name15-(3-methylphenyl)pentadec-5-enoic acid
PubChem CID54509091
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name15-(3-methylphenyl)pentadec-5-enoic acid
SMILESCc1cccc(CCCCCCCCCC=CCCCC(=O)O)c1
InChIInChI=1S/C22H34O2/c1-20-15-14-17-21(19-20)16-12-10-8-6-4-2-3-5-7-9-11-13-18-22(23)24/h7,9,14-15,17,19H,2-6,8,10-13,16,18H2,1H3,(H,23,24)
InChIKeyYHVGRWBOWDUEHE-UHFFFAOYSA-N
XLogP6.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.47
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

19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid
CID 175906228
1-methyl-3-[(8E,11E)-pentadeca-8,11,14-trienyl]benzene
CID 142383088
1-methyl-3-[8-(3-methylphenyl)octyl]benzene
CID 22920080
5-[2-(3-methylphenyl)ethylamino]-5-oxopentanoic acid
CID 62314996
6-[2-(3-methylphenyl)ethylamino]-6-oxohexanoic acid
CID 62315187
(Z)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octadec-9-enoic acid
CID 176888341
3-octadec-7-enylbenzoic acid
CID 142668812
7-[3-(hydroxymethyl)phenyl]heptanoic acid
CID 174451541
(Z)-octadec-9-enoic acid;phenylmethanamine
CID 56592825
15-(3-iodophenyl)pentadecanoic acid
CID 14771645
7-(3-sulfinophenyl)heptanoic acid
CID 134260995
4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 60644612

Frequently Asked Questions

What is the IUPAC name of 15-(3-methylphenyl)pentadec-5-enoic acid?
The IUPAC name of 15-(3-methylphenyl)pentadec-5-enoic acid (CID 54509091) is 15-(3-methylphenyl)pentadec-5-enoic acid.
What is the SMILES notation for 15-(3-methylphenyl)pentadec-5-enoic acid?
The canonical SMILES for 15-(3-methylphenyl)pentadec-5-enoic acid is Cc1cccc(CCCCCCCCCC=CCCCC(=O)O)c1.
What is the InChIKey of 15-(3-methylphenyl)pentadec-5-enoic acid?
The InChIKey is YHVGRWBOWDUEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2/c1-20-15-14-17-21(19-20)16-12-10-8-6-4-2-3-5-7-9-11-13-18-22(23)24/h7,9,14-15,17,19H,2-6,8,10-13,16,18H2,1H3,(H,23,24).
What are the key properties of 15-(3-methylphenyl)pentadec-5-enoic acid?
15-(3-methylphenyl)pentadec-5-enoic acid has a molecular weight of 330.51 g/mol, XLogP of 6.47, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(3-methylphenyl)pentadec-5-enoic acid is sourced from PubChem (CID 54509091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).