3-(3-tridecylphenyl)prop-2-enoic acid

C22H34O2 — CID 139730264

IUPAC3-(3-tridecylphenyl)prop-2-enoic acid
SMILESCCCCCCCCCCCCCc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-20-15-13-16-21(19-20)17-18-22(23)24/h13,15-19H,2-12,14H2,1H3,(H,23,24)
InChIKeyRUXVIAHQOFXESO-UHFFFAOYSA-N
MW330.51 g/mol
LogP6.64
Rot. Bonds14

About 3-(3-tridecylphenyl)prop-2-enoic acid

3-(3-tridecylphenyl)prop-2-enoic acid (PubChem CID 139730264) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is 3-(3-tridecylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-tridecylphenyl)prop-2-enoic acid
PubChem CID139730264
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name3-(3-tridecylphenyl)prop-2-enoic acid
SMILESCCCCCCCCCCCCCc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-20-15-13-16-21(19-20)17-18-22(23)24/h13,15-19H,2-12,14H2,1H3,(H,23,24)
InChIKeyRUXVIAHQOFXESO-UHFFFAOYSA-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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[[methyl(pentyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375462
3-[3-(2,2-dimethoxyoctyl)phenyl]prop-2-enoic acid
CID 175059967
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
3-(3-hex-1-enylphenyl)prop-2-enoic acid
CID 57256540
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
1-(3-hexadecylphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 57295577
1,3-di(tetradecyl)benzene
CID 91053224
3-[3-[[butan-2-yl(butyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76912093
4-(4-hexylphenyl)but-3-en-2-one
CID 54408874
(E)-3-[3-[[ethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375421
(E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 109375695

Frequently Asked Questions

What is the IUPAC name of 3-(3-tridecylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-tridecylphenyl)prop-2-enoic acid (CID 139730264) is 3-(3-tridecylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-tridecylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-tridecylphenyl)prop-2-enoic acid is CCCCCCCCCCCCCc1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-(3-tridecylphenyl)prop-2-enoic acid?
The InChIKey is RUXVIAHQOFXESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-20-15-13-16-21(19-20)17-18-22(23)24/h13,15-19H,2-12,14H2,1H3,(H,23,24).
What are the key properties of 3-(3-tridecylphenyl)prop-2-enoic acid?
3-(3-tridecylphenyl)prop-2-enoic 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-(3-tridecylphenyl)prop-2-enoic acid is sourced from PubChem (CID 139730264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).