(E)-3-(3,5-dimethylcyclohex-3-en-1-yl)-2-phenylprop-2-enoic acid

C17H20O2 — CID 103277171

IUPAC(E)-3-(3,5-dimethylcyclohex-3-en-1-yl)-2-phenylprop-2-enoic acid
SMILESCC1=CC(C)CC(/C=C(/C(=O)O)c2ccccc2)C1
InChIInChI=1S/C17H20O2/c1-12-8-13(2)10-14(9-12)11-16(17(18)19)15-6-4-3-5-7-15/h3-8,11-12,14H,9-10H2,1-2H3,(H,18,19)/b16-11+
InChIKeyNGGAVOLSUSUXBV-LFIBNONCSA-N
MW256.34 g/mol
LogP4.15
Rot. Bonds3

About (E)-3-(3,5-dimethylcyclohex-3-en-1-yl)-2-phenylprop-2-enoic acid

(E)-3-(3,5-dimethylcyclohex-3-en-1-yl)-2-phenylprop-2-enoic acid (PubChem CID 103277171) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is (E)-3-(3,5-dimethylcyclohex-3-en-1-yl)-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,5-dimethylcyclohex-3-en-1-yl)-2-phenylprop-2-enoic acid
PubChem CID103277171
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name(E)-3-(3,5-dimethylcyclohex-3-en-1-yl)-2-phenylprop-2-enoic acid
SMILESCC1=CC(C)CC(/C=C(/C(=O)O)c2ccccc2)C1
InChIInChI=1S/C17H20O2/c1-12-8-13(2)10-14(9-12)11-16(17(18)19)15-6-4-3-5-7-15/h3-8,11-12,14H,9-10H2,1-2H3,(H,18,19)/b16-11+
InChIKeyNGGAVOLSUSUXBV-LFIBNONCSA-N
XLogP4.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(benzylamino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid
CID 103277271
methyl 2-anilino-2-(3,5-dimethylcyclohex-3-en-1-yl)acetate
CID 103277276
(3S)-1,3-dimethylcyclobutene
CID 58737300
[(1S,6S)-3-methyl-6-(trifluoromethyl)cyclohex-3-en-1-yl]-phenylmethanone
CID 134980832
3-(3,5-dimethylphenyl)-2-phenylprop-2-enoic acid
CID 76916002
3-cyclopropyl-1-phenylprop-2-en-1-one
CID 74377261
(2,4-dimethylcyclohex-3-en-1-ylidene)methyl benzoate
CID 159654598
2-hydroxy-5-phenylhexa-2,4-dienedioic acid
CID 71424281
(E)-4-oxo-2-phenyl-4-sulfanylbut-2-enoic acid
CID 87803476
methyl (E)-3-fluoro-2-phenylprop-2-enoate
CID 10607451
(Z)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid;(E)-4-(methylamino)-4-oxo-2-phenylbut-2-enoic acid
CID 44889659
6-methyl-2-phenylhepta-2,5-dienoic acid
CID 67553711

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethylcyclohex-3-en-1-yl)-2-phenylprop-2-enoic acid?
The IUPAC name of (E)-3-(3,5-dimethylcyclohex-3-en-1-yl)-2-phenylprop-2-enoic acid (CID 103277171) is (E)-3-(3,5-dimethylcyclohex-3-en-1-yl)-2-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,5-dimethylcyclohex-3-en-1-yl)-2-phenylprop-2-enoic acid?
The canonical SMILES for (E)-3-(3,5-dimethylcyclohex-3-en-1-yl)-2-phenylprop-2-enoic acid is CC1=CC(C)CC(/C=C(/C(=O)O)c2ccccc2)C1.
What is the InChIKey of (E)-3-(3,5-dimethylcyclohex-3-en-1-yl)-2-phenylprop-2-enoic acid?
The InChIKey is NGGAVOLSUSUXBV-LFIBNONCSA-N. The full InChI is InChI=1S/C17H20O2/c1-12-8-13(2)10-14(9-12)11-16(17(18)19)15-6-4-3-5-7-15/h3-8,11-12,14H,9-10H2,1-2H3,(H,18,19)/b16-11+.
What are the key properties of (E)-3-(3,5-dimethylcyclohex-3-en-1-yl)-2-phenylprop-2-enoic acid?
(E)-3-(3,5-dimethylcyclohex-3-en-1-yl)-2-phenylprop-2-enoic acid has a molecular weight of 256.34 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethylcyclohex-3-en-1-yl)-2-phenylprop-2-enoic acid is sourced from PubChem (CID 103277171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).