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

C13H16O3 — CID 54374126

IUPAC3-(3-butoxyphenyl)prop-2-enoic acid
SMILESCCCCOc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C13H16O3/c1-2-3-9-16-12-6-4-5-11(10-12)7-8-13(14)15/h4-8,10H,2-3,9H2,1H3,(H,14,15)
InChIKeyUVGWDDVABLTWCT-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.96
Rot. Bonds6

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

3-(3-butoxyphenyl)prop-2-enoic acid (PubChem CID 54374126) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(3-butoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-butoxyphenyl)prop-2-enoic acid
PubChem CID54374126
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-(3-butoxyphenyl)prop-2-enoic acid
SMILESCCCCOc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C13H16O3/c1-2-3-9-16-12-6-4-5-11(10-12)7-8-13(14)15/h4-8,10H,2-3,9H2,1H3,(H,14,15)
InChIKeyUVGWDDVABLTWCT-UHFFFAOYSA-N
XLogP2.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.96
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-hexoxyphenyl)prop-2-enoic acid
CID 70242583
1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one
CID 77385934
propyl 3-(3-butoxyphenyl)prop-2-enoate
CID 130331772
(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-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 39102843
(E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid
CID 173454155
3,7-dimethyl-9-(3-nonoxyphenyl)nona-2,4,6,8-tetraenoic acid
CID 173400330
(E)-3-(3-butoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 89063546
3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid
CID 77013821

Frequently Asked Questions

What is the IUPAC name of 3-(3-butoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-butoxyphenyl)prop-2-enoic acid (CID 54374126) is 3-(3-butoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-butoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-butoxyphenyl)prop-2-enoic acid is CCCCOc1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-(3-butoxyphenyl)prop-2-enoic acid?
The InChIKey is UVGWDDVABLTWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-3-9-16-12-6-4-5-11(10-12)7-8-13(14)15/h4-8,10H,2-3,9H2,1H3,(H,14,15).
What are the key properties of 3-(3-butoxyphenyl)prop-2-enoic acid?
3-(3-butoxyphenyl)prop-2-enoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 54374126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).