4-(cyclohexen-1-ylmethoxycarbonyl)benzoate

C15H15O4- — CID 18324577

IUPAC4-(cyclohexen-1-ylmethoxycarbonyl)benzoate
SMILESO=C([O-])c1ccc(C(=O)OCC2=CCCCC2)cc1
InChIInChI=1S/C15H16O4/c16-14(17)12-6-8-13(9-7-12)15(18)19-10-11-4-2-1-3-5-11/h4,6-9H,1-3,5,10H2,(H,16,17)/p-1
InChIKeyAVJUBJFFNFZXJT-UHFFFAOYSA-M
MW259.28 g/mol
LogP1.71
Rot. Bonds4

About 4-(cyclohexen-1-ylmethoxycarbonyl)benzoate

4-(cyclohexen-1-ylmethoxycarbonyl)benzoate (PubChem CID 18324577) has the molecular formula C15H15O4- and a molecular weight of 259.28 g/mol. Its IUPAC name is 4-(cyclohexen-1-ylmethoxycarbonyl)benzoate.

Molecular Properties

Compound Name4-(cyclohexen-1-ylmethoxycarbonyl)benzoate
PubChem CID18324577
Molecular FormulaC15H15O4-
Molecular Weight259.28 g/mol
Exact Mass259.10
IUPAC Name4-(cyclohexen-1-ylmethoxycarbonyl)benzoate
SMILESO=C([O-])c1ccc(C(=O)OCC2=CCCCC2)cc1
InChIInChI=1S/C15H16O4/c16-14(17)12-6-8-13(9-7-12)15(18)19-10-11-4-2-1-3-5-11/h4,6-9H,1-3,5,10H2,(H,16,17)/p-1
InChIKeyAVJUBJFFNFZXJT-UHFFFAOYSA-M
XLogP1.71
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 154511016
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CID 153456167
(cyclohexen-1-ylmethoxycarbonylamino) 4-methylbenzenesulfonate
CID 135072791
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2-(cyclohexene-1-carbonyloxy)ethyl benzoate
CID 90721732
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612442
ethyl 4-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]oxybenzoate
CID 7471627
2-(cyclohexen-1-yl)-1-(4-methylphenyl)ethanone
CID 116659602
cesium 4-(2-methylpropoxycarbonyl)benzoate
CID 175246197
ethyl 4-[[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109251137

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexen-1-ylmethoxycarbonyl)benzoate?
The IUPAC name of 4-(cyclohexen-1-ylmethoxycarbonyl)benzoate (CID 18324577) is 4-(cyclohexen-1-ylmethoxycarbonyl)benzoate.
What is the SMILES notation for 4-(cyclohexen-1-ylmethoxycarbonyl)benzoate?
The canonical SMILES for 4-(cyclohexen-1-ylmethoxycarbonyl)benzoate is O=C([O-])c1ccc(C(=O)OCC2=CCCCC2)cc1.
What is the InChIKey of 4-(cyclohexen-1-ylmethoxycarbonyl)benzoate?
The InChIKey is AVJUBJFFNFZXJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16O4/c16-14(17)12-6-8-13(9-7-12)15(18)19-10-11-4-2-1-3-5-11/h4,6-9H,1-3,5,10H2,(H,16,17)/p-1.
What are the key properties of 4-(cyclohexen-1-ylmethoxycarbonyl)benzoate?
4-(cyclohexen-1-ylmethoxycarbonyl)benzoate has a molecular weight of 259.28 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexen-1-ylmethoxycarbonyl)benzoate is sourced from PubChem (CID 18324577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).