(E)-3-cyclobutyl-3-(4-ethylphenyl)prop-2-enoic acid

C15H18O2 — CID 82288866

IUPAC(E)-3-cyclobutyl-3-(4-ethylphenyl)prop-2-enoic acid
SMILESCCc1ccc(/C(=C/C(=O)O)C2CCC2)cc1
InChIInChI=1S/C15H18O2/c1-2-11-6-8-13(9-7-11)14(10-15(16)17)12-4-3-5-12/h6-10,12H,2-5H2,1H3,(H,16,17)/b14-10+
InChIKeyLHFDCAFGHFBBEO-GXDHUFHOSA-N
MW230.31 g/mol
LogP3.52
Rot. Bonds4

About (E)-3-cyclobutyl-3-(4-ethylphenyl)prop-2-enoic acid

(E)-3-cyclobutyl-3-(4-ethylphenyl)prop-2-enoic acid (PubChem CID 82288866) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (E)-3-cyclobutyl-3-(4-ethylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-cyclobutyl-3-(4-ethylphenyl)prop-2-enoic acid
PubChem CID82288866
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(E)-3-cyclobutyl-3-(4-ethylphenyl)prop-2-enoic acid
SMILESCCc1ccc(/C(=C/C(=O)O)C2CCC2)cc1
InChIInChI=1S/C15H18O2/c1-2-11-6-8-13(9-7-11)14(10-15(16)17)12-4-3-5-12/h6-10,12H,2-5H2,1H3,(H,16,17)/b14-10+
InChIKeyLHFDCAFGHFBBEO-GXDHUFHOSA-N
XLogP3.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63043093
2-(4-ethylphenyl)-1-(3-methylcyclohexyl)ethanone
CID 63409929
3-(3-chloro-4-methoxyphenyl)-3-cyclohexylprop-2-enoic acid
CID 171148042
9-azabicyclo[3.3.1]nonan-3-yl-(4-ethylphenyl)methanone
CID 171944685
trans-(1R,2R)-2-(4-ethylbenzoyl)cyclohexane-1-carboxylic acid
CID 24722438
N'-tert-butyl-N'-(cyclobutanecarbonyl)-4-ethylbenzohydrazide
CID 102122876
(E)-3-cyclohexyl-3-(3-methoxyphenyl)prop-2-enoic acid
CID 82090151
(E)-3-(3,4-dimethylphenyl)-3-piperidin-4-ylprop-2-enoic acid
CID 82484136
(E)-3-(3-chlorophenyl)-3-cyclohexylprop-2-enoic acid
CID 82091607
cyclopentyl-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone
CID 84546397
(4-ethylphenyl)-(4-methylcyclohexyl)methanone
CID 63409487
N-cyclobutyl-4-ethyl-N-(2-hydroxyethyl)benzamide
CID 102684931

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclobutyl-3-(4-ethylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-cyclobutyl-3-(4-ethylphenyl)prop-2-enoic acid (CID 82288866) is (E)-3-cyclobutyl-3-(4-ethylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-cyclobutyl-3-(4-ethylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-cyclobutyl-3-(4-ethylphenyl)prop-2-enoic acid is CCc1ccc(/C(=C/C(=O)O)C2CCC2)cc1.
What is the InChIKey of (E)-3-cyclobutyl-3-(4-ethylphenyl)prop-2-enoic acid?
The InChIKey is LHFDCAFGHFBBEO-GXDHUFHOSA-N. The full InChI is InChI=1S/C15H18O2/c1-2-11-6-8-13(9-7-11)14(10-15(16)17)12-4-3-5-12/h6-10,12H,2-5H2,1H3,(H,16,17)/b14-10+.
What are the key properties of (E)-3-cyclobutyl-3-(4-ethylphenyl)prop-2-enoic acid?
(E)-3-cyclobutyl-3-(4-ethylphenyl)prop-2-enoic acid has a molecular weight of 230.31 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclobutyl-3-(4-ethylphenyl)prop-2-enoic acid is sourced from PubChem (CID 82288866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).