3-(1-phenylpropa-1,2-dienoxycarbonyl)hexanoic acid

C16H18O4 — CID 174374124

IUPAC3-(1-phenylpropa-1,2-dienoxycarbonyl)hexanoic acid
SMILESC=C=C(OC(=O)C(CCC)CC(=O)O)c1ccccc1
InChIInChI=1S/C16H18O4/c1-3-8-13(11-15(17)18)16(19)20-14(4-2)12-9-6-5-7-10-12/h5-7,9-10,13H,2-3,8,11H2,1H3,(H,17,18)
InChIKeyZFAGKLQGZWJWRA-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.25
Rot. Bonds7

About 3-(1-phenylpropa-1,2-dienoxycarbonyl)hexanoic acid

3-(1-phenylpropa-1,2-dienoxycarbonyl)hexanoic acid (PubChem CID 174374124) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-(1-phenylpropa-1,2-dienoxycarbonyl)hexanoic acid.

Molecular Properties

Compound Name3-(1-phenylpropa-1,2-dienoxycarbonyl)hexanoic acid
PubChem CID174374124
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name3-(1-phenylpropa-1,2-dienoxycarbonyl)hexanoic acid
SMILESC=C=C(OC(=O)C(CCC)CC(=O)O)c1ccccc1
InChIInChI=1S/C16H18O4/c1-3-8-13(11-15(17)18)16(19)20-14(4-2)12-9-6-5-7-10-12/h5-7,9-10,13H,2-3,8,11H2,1H3,(H,17,18)
InChIKeyZFAGKLQGZWJWRA-UHFFFAOYSA-N
XLogP3.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 3-(1-phenylpropa-1,2-dienoxycarbonyl)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenylpropa-1,2-dienyl propanoate
CID 174457203
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
phenacyl 2-propylpentanoate
CID 3018234
benzyl 2-phenacylpentanoate
CID 174539289
ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
CID 10829459
(2S)-2-propylbutanedioic acid
CID 12648185
3-[(2-cyanophenyl)methyl]-4-methoxy-4-oxobutanoic acid
CID 20558968
[(2S)-pentan-2-yl] benzoate
CID 101019298
2-cyanopentyl benzoate
CID 123568699
diethyl 2-(3-phenylpenta-3,4-dien-2-yl)propanedioate
CID 12814273
N-[cyano(phenyl)methyl]-2-propylpentanamide
CID 82984597
(3R)-3-methoxycarbonyl-5-phenylpentanoic acid
CID 18652850

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylpropa-1,2-dienoxycarbonyl)hexanoic acid?
The IUPAC name of 3-(1-phenylpropa-1,2-dienoxycarbonyl)hexanoic acid (CID 174374124) is 3-(1-phenylpropa-1,2-dienoxycarbonyl)hexanoic acid.
What is the SMILES notation for 3-(1-phenylpropa-1,2-dienoxycarbonyl)hexanoic acid?
The canonical SMILES for 3-(1-phenylpropa-1,2-dienoxycarbonyl)hexanoic acid is C=C=C(OC(=O)C(CCC)CC(=O)O)c1ccccc1.
What is the InChIKey of 3-(1-phenylpropa-1,2-dienoxycarbonyl)hexanoic acid?
The InChIKey is ZFAGKLQGZWJWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-3-8-13(11-15(17)18)16(19)20-14(4-2)12-9-6-5-7-10-12/h5-7,9-10,13H,2-3,8,11H2,1H3,(H,17,18).
What are the key properties of 3-(1-phenylpropa-1,2-dienoxycarbonyl)hexanoic acid?
3-(1-phenylpropa-1,2-dienoxycarbonyl)hexanoic acid has a molecular weight of 274.32 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylpropa-1,2-dienoxycarbonyl)hexanoic acid is sourced from PubChem (CID 174374124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).