3-[2-[(Z)-tridec-1-enyl]phenyl]propanoic acid

C22H34O2 — CID 70431836

IUPAC3-[2-[(Z)-tridec-1-enyl]phenyl]propanoic acid
SMILESCCCCCCCCCCC/C=C\c1ccccc1CCC(=O)O
InChIInChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-16-13-14-17-21(20)18-19-22(23)24/h12-17H,2-11,18-19H2,1H3,(H,23,24)/b15-12-
InChIKeyFOLDXXWRCZBOCD-QINSGFPZSA-N
MW330.51 g/mol
LogP6.64
Rot. Bonds14

About 3-[2-[(Z)-tridec-1-enyl]phenyl]propanoic acid

3-[2-[(Z)-tridec-1-enyl]phenyl]propanoic acid (PubChem CID 70431836) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is 3-[2-[(Z)-tridec-1-enyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(Z)-tridec-1-enyl]phenyl]propanoic acid
PubChem CID70431836
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name3-[2-[(Z)-tridec-1-enyl]phenyl]propanoic acid
SMILESCCCCCCCCCCC/C=C\c1ccccc1CCC(=O)O
InChIInChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-16-13-14-17-21(20)18-19-22(23)24/h12-17H,2-11,18-19H2,1H3,(H,23,24)/b15-12-
InChIKeyFOLDXXWRCZBOCD-QINSGFPZSA-N
XLogP6.64
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 ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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11-(4-pentylnaphthalen-1-yl)undec-10-enoic acid
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3-[2-(3-aminoprop-1-enyl)phenyl]propanoic acid
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3-[2-carboxyethylsulfanyl-[2-[(E)-dodec-1-enyl]phenyl]methyl]sulfanylpropanoic acid
CID 14097583
2-hept-1-enylbenzoic acid
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1-octadec-9-enyl-2-(2-phenylethenyl)benzene
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3-[4-[(E)-non-1-enyl]phenyl]propanoic acid
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3-[2-(4-azidobut-1-enyl)phenyl]propanoic acid
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1-[2-[(E)-dec-1-enyl]phenyl]ethanone
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CID 161443012

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-tridec-1-enyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[(Z)-tridec-1-enyl]phenyl]propanoic acid (CID 70431836) is 3-[2-[(Z)-tridec-1-enyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(Z)-tridec-1-enyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(Z)-tridec-1-enyl]phenyl]propanoic acid is CCCCCCCCCCC/C=C\c1ccccc1CCC(=O)O.
What is the InChIKey of 3-[2-[(Z)-tridec-1-enyl]phenyl]propanoic acid?
The InChIKey is FOLDXXWRCZBOCD-QINSGFPZSA-N. The full InChI is InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-16-13-14-17-21(20)18-19-22(23)24/h12-17H,2-11,18-19H2,1H3,(H,23,24)/b15-12-.
What are the key properties of 3-[2-[(Z)-tridec-1-enyl]phenyl]propanoic acid?
3-[2-[(Z)-tridec-1-enyl]phenyl]propanoic acid has a molecular weight of 330.51 g/mol, XLogP of 6.64, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-tridec-1-enyl]phenyl]propanoic acid is sourced from PubChem (CID 70431836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).