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

C22H34O3 — CID 139730309

IUPAC3-(3-tridecoxyphenyl)prop-2-enoic acid
SMILESCCCCCCCCCCCCCOc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-18-25-21-15-13-14-20(19-21)16-17-22(23)24/h13-17,19H,2-12,18H2,1H3,(H,23,24)
InChIKeyHUOHKBRYZXFFAF-UHFFFAOYSA-N
MW346.51 g/mol
LogP6.47
Rot. Bonds15

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

3-(3-tridecoxyphenyl)prop-2-enoic acid (PubChem CID 139730309) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 3-(3-tridecoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-tridecoxyphenyl)prop-2-enoic acid
PubChem CID139730309
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name3-(3-tridecoxyphenyl)prop-2-enoic acid
SMILESCCCCCCCCCCCCCOc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-18-25-21-15-13-14-20(19-21)16-17-22(23)24/h13-17,19H,2-12,18H2,1H3,(H,23,24)
InChIKeyHUOHKBRYZXFFAF-UHFFFAOYSA-N
XLogP6.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 56.47
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one
CID 77385934
(E)-3-[3-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 39102843
3,7-dimethyl-9-(3-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid
CID 173400330
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
propyl 3-(3-butoxyphenyl)prop-2-enoate
CID 130331772
(E)-2-methyl-3-(3-tetradecoxyphenyl)prop-2-enoic acid
CID 12636970
(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid
CID 94208108
(E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 42200566
(E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 94233033
(E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid
CID 173454155

Frequently Asked Questions

What is the IUPAC name of 3-(3-tridecoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-tridecoxyphenyl)prop-2-enoic acid (CID 139730309) is 3-(3-tridecoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-tridecoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-tridecoxyphenyl)prop-2-enoic acid is CCCCCCCCCCCCCOc1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-(3-tridecoxyphenyl)prop-2-enoic acid?
The InChIKey is HUOHKBRYZXFFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-18-25-21-15-13-14-20(19-21)16-17-22(23)24/h13-17,19H,2-12,18H2,1H3,(H,23,24).
What are the key properties of 3-(3-tridecoxyphenyl)prop-2-enoic acid?
3-(3-tridecoxyphenyl)prop-2-enoic acid has a molecular weight of 346.51 g/mol, XLogP of 6.47, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tridecoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 139730309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).