(E)-3-(1,3-benzodioxol-5-yl)-3-cyclopentylprop-2-enoic acid

C15H16O4 — CID 82301465

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-3-cyclopentylprop-2-enoic acid
SMILESO=C(O)/C=C(/c1ccc2c(c1)OCO2)C1CCCC1
InChIInChI=1S/C15H16O4/c16-15(17)8-12(10-3-1-2-4-10)11-5-6-13-14(7-11)19-9-18-13/h5-8,10H,1-4,9H2,(H,16,17)/b12-8+
InChIKeyVJURNQUMEHFPEQ-XYOKQWHBSA-N
MW260.29 g/mol
LogP3.07
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-3-cyclopentylprop-2-enoic acid

(E)-3-(1,3-benzodioxol-5-yl)-3-cyclopentylprop-2-enoic acid (PubChem CID 82301465) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-3-cyclopentylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-3-cyclopentylprop-2-enoic acid
PubChem CID82301465
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-3-cyclopentylprop-2-enoic acid
SMILESO=C(O)/C=C(/c1ccc2c(c1)OCO2)C1CCCC1
InChIInChI=1S/C15H16O4/c16-15(17)8-12(10-3-1-2-4-10)11-5-6-13-14(7-11)19-9-18-13/h5-8,10H,1-4,9H2,(H,16,17)/b12-8+
InChIKeyVJURNQUMEHFPEQ-XYOKQWHBSA-N
XLogP3.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-cyclobutyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoic acid
CID 82306824
(E)-3-cyclohexyl-3-(4-fluorophenyl)prop-2-enoic acid
CID 51712108
(E)-3-(3-chlorophenyl)-3-cyclohexylprop-2-enoic acid
CID 82091607
3-(3-chloro-4-methoxyphenyl)-3-cyclohexylprop-2-enoic acid
CID 171148042
2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone
CID 168896088
(E)-3-cyclohexyl-3-(3-methoxyphenyl)prop-2-enoic acid
CID 82090151
CID 59303845
CID 59303845
trans-(1R,2R)-2-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 842313
N-(cyclohexylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 5128114
cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 43159932
methyl (Z)-3-cyclohexyl-3-(2,3-dihydro-1-benzofuran-6-yl)prop-2-enoate
CID 58230495
1-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 119167712

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-3-cyclopentylprop-2-enoic acid?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-3-cyclopentylprop-2-enoic acid (CID 82301465) is (E)-3-(1,3-benzodioxol-5-yl)-3-cyclopentylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-3-cyclopentylprop-2-enoic acid?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-3-cyclopentylprop-2-enoic acid is O=C(O)/C=C(/c1ccc2c(c1)OCO2)C1CCCC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-3-cyclopentylprop-2-enoic acid?
The InChIKey is VJURNQUMEHFPEQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H16O4/c16-15(17)8-12(10-3-1-2-4-10)11-5-6-13-14(7-11)19-9-18-13/h5-8,10H,1-4,9H2,(H,16,17)/b12-8+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-3-cyclopentylprop-2-enoic acid?
(E)-3-(1,3-benzodioxol-5-yl)-3-cyclopentylprop-2-enoic acid has a molecular weight of 260.29 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-3-cyclopentylprop-2-enoic acid is sourced from PubChem (CID 82301465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).