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

C15H20O3 — CID 70242583

IUPAC3-(3-hexoxyphenyl)prop-2-enoic acid
SMILESCCCCCCOc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C15H20O3/c1-2-3-4-5-11-18-14-8-6-7-13(12-14)9-10-15(16)17/h6-10,12H,2-5,11H2,1H3,(H,16,17)
InChIKeyOJQMDRSTCYIBAP-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.74
Rot. Bonds8

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

3-(3-hexoxyphenyl)prop-2-enoic acid (PubChem CID 70242583) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-(3-hexoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-hexoxyphenyl)prop-2-enoic acid
PubChem CID70242583
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3-(3-hexoxyphenyl)prop-2-enoic acid
SMILESCCCCCCOc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C15H20O3/c1-2-3-4-5-11-18-14-8-6-7-13(12-14)9-10-15(16)17/h6-10,12H,2-5,11H2,1H3,(H,16,17)
InChIKeyOJQMDRSTCYIBAP-UHFFFAOYSA-N
XLogP3.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.74
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-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
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-hexoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-hexoxyphenyl)prop-2-enoic acid (CID 70242583) is 3-(3-hexoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-hexoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-hexoxyphenyl)prop-2-enoic acid is CCCCCCOc1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-(3-hexoxyphenyl)prop-2-enoic acid?
The InChIKey is OJQMDRSTCYIBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-2-3-4-5-11-18-14-8-6-7-13(12-14)9-10-15(16)17/h6-10,12H,2-5,11H2,1H3,(H,16,17).
What are the key properties of 3-(3-hexoxyphenyl)prop-2-enoic acid?
3-(3-hexoxyphenyl)prop-2-enoic acid has a molecular weight of 248.32 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hexoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 70242583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).