2-(3-phenylprop-1-en-2-yl)hexanoic acid

C15H20O2 — CID 134980691

IUPAC2-(3-phenylprop-1-en-2-yl)hexanoic acid
SMILESC=C(Cc1ccccc1)C(CCCC)C(=O)O
InChIInChI=1S/C15H20O2/c1-3-4-10-14(15(16)17)12(2)11-13-8-6-5-7-9-13/h5-9,14H,2-4,10-11H2,1H3,(H,16,17)
InChIKeySNBPSEAMTQBSMD-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.68
Rot. Bonds7

About 2-(3-phenylprop-1-en-2-yl)hexanoic acid

2-(3-phenylprop-1-en-2-yl)hexanoic acid (PubChem CID 134980691) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 2-(3-phenylprop-1-en-2-yl)hexanoic acid.

Molecular Properties

Compound Name2-(3-phenylprop-1-en-2-yl)hexanoic acid
PubChem CID134980691
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name2-(3-phenylprop-1-en-2-yl)hexanoic acid
SMILESC=C(Cc1ccccc1)C(CCCC)C(=O)O
InChIInChI=1S/C15H20O2/c1-3-4-10-14(15(16)17)12(2)11-13-8-6-5-7-9-13/h5-9,14H,2-4,10-11H2,1H3,(H,16,17)
InChIKeySNBPSEAMTQBSMD-UHFFFAOYSA-N
XLogP3.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-N-[1-[(2-phenylacetyl)amino]pentyl]acetamide
CID 71451972
3-nonyl-1-phenylpentane-2,4-dione
CID 70400980
(2S)-2-[benzyl(methyl)amino]hexanoic acid
CID 165358312
benzyl (3S)-3-amino-2-hydroxyheptanoate
CID 56995658
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
3-fluoro-1-phenyloctan-2-one
CID 14645308
2-butylpropanedioic acid;dihydrochloride
CID 87134690
2,4-dibenzylpenta-1,4-dien-3-ol
CID 102034029
2-(phenylmethoxycarbamoyl)heptanoic acid
CID 87592184
1-phenylheptadecan-2-one
CID 12920609
(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid
CID 129394808
benzyl 2-butylhexanoate
CID 175287311

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylprop-1-en-2-yl)hexanoic acid?
The IUPAC name of 2-(3-phenylprop-1-en-2-yl)hexanoic acid (CID 134980691) is 2-(3-phenylprop-1-en-2-yl)hexanoic acid.
What is the SMILES notation for 2-(3-phenylprop-1-en-2-yl)hexanoic acid?
The canonical SMILES for 2-(3-phenylprop-1-en-2-yl)hexanoic acid is C=C(Cc1ccccc1)C(CCCC)C(=O)O.
What is the InChIKey of 2-(3-phenylprop-1-en-2-yl)hexanoic acid?
The InChIKey is SNBPSEAMTQBSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-3-4-10-14(15(16)17)12(2)11-13-8-6-5-7-9-13/h5-9,14H,2-4,10-11H2,1H3,(H,16,17).
What are the key properties of 2-(3-phenylprop-1-en-2-yl)hexanoic acid?
2-(3-phenylprop-1-en-2-yl)hexanoic acid has a molecular weight of 232.32 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylprop-1-en-2-yl)hexanoic acid is sourced from PubChem (CID 134980691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).