(4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate

C14H14O4 — CID 22450663

IUPAC(4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCOc1ccc(OC(=O)C2C3CCC(=O)C32)cc1
InChIInChI=1S/C14H14O4/c1-17-8-2-4-9(5-3-8)18-14(16)13-10-6-7-11(15)12(10)13/h2-5,10,12-13H,6-7H2,1H3
InChIKeyYJZWLAAKBMCKBO-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.83
Rot. Bonds3

About (4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate

(4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 22450663) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate
PubChem CID22450663
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCOc1ccc(OC(=O)C2C3CCC(=O)C32)cc1
InChIInChI=1S/C14H14O4/c1-17-8-2-4-9(5-3-8)18-14(16)13-10-6-7-11(15)12(10)13/h2-5,10,12-13H,6-7H2,1H3
InChIKeyYJZWLAAKBMCKBO-UHFFFAOYSA-N
XLogP1.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexanecarboxylic acid, 4-pentyl-, 4-ethoxyphenyl ester
CID 105551
Cyclohexanecarboxylic acid, 4-butyl-, 4-methoxyphenyl ester, trans-
CID 580035
4-Methoxyphenyl trans-4-pentylcyclohexanoate
CID 105460
4-Methoxyphenyl 4-propylcyclohexanecarboxylate
CID 106715
4-Ethoxyphenyl trans-4-propylcyclohexanecarboxylate
CID 106716
Cyclohexanecarboxylic acid, 4-butyl-, 4-ethoxyphenyl ester, trans-
CID 105459
Phenylacetic acid, 4-methoxyphenyl ester
CID 532299
4-Propoxyphenyl 4-ethylcyclohexane-1-carboxylate
CID 13710129
Phenyl cyclohexanecarboxylate
CID 557923
Cyclopentanecarboxylic acid, 4-methoxyphenyl ester
CID 532343
Cyclohexanecarboxylic acid, 4-propyl-, 4-propoxyphenyl ester, trans-
CID 1715519
Cyclohexanecarboxylic acid, 4-butyl-, 4-propoxyphenyl ester
CID 592383

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of (4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate (CID 22450663) is (4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate is COc1ccc(OC(=O)C2C3CCC(=O)C32)cc1.
What is the InChIKey of (4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is YJZWLAAKBMCKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-17-8-2-4-9(5-3-8)18-14(16)13-10-6-7-11(15)12(10)13/h2-5,10,12-13H,6-7H2,1H3.
What are the key properties of (4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate?
(4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 246.26 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2-oxobicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 22450663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).