(5,5-dimethyl-3-oxocyclohexen-1-yl) 4-chlorobenzoate

C15H15ClO3 — CID 2732003

IUPAC(5,5-dimethyl-3-oxocyclohexen-1-yl) 4-chlorobenzoate
SMILESCC1(C)CC(=O)C=C(OC(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H15ClO3/c1-15(2)8-12(17)7-13(9-15)19-14(18)10-3-5-11(16)6-4-10/h3-7H,8-9H2,1-2H3
InChIKeyKKORKSCDUXGMSV-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.77
Rot. Bonds2

About (5,5-dimethyl-3-oxocyclohexen-1-yl) 4-chlorobenzoate

(5,5-dimethyl-3-oxocyclohexen-1-yl) 4-chlorobenzoate (PubChem CID 2732003) has the molecular formula C15H15ClO3 and a molecular weight of 278.74 g/mol. Its IUPAC name is (5,5-dimethyl-3-oxocyclohexen-1-yl) 4-chlorobenzoate.

Molecular Properties

Compound Name(5,5-dimethyl-3-oxocyclohexen-1-yl) 4-chlorobenzoate
PubChem CID2732003
Molecular FormulaC15H15ClO3
Molecular Weight278.74 g/mol
Exact Mass278.07
IUPAC Name(5,5-dimethyl-3-oxocyclohexen-1-yl) 4-chlorobenzoate
SMILESCC1(C)CC(=O)C=C(OC(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H15ClO3/c1-15(2)8-12(17)7-13(9-15)19-14(18)10-3-5-11(16)6-4-10/h3-7H,8-9H2,1-2H3
InChIKeyKKORKSCDUXGMSV-UHFFFAOYSA-N
XLogP3.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-3-oxocyclohexen-1-yl) 4-chlorobenzoate?
The IUPAC name of (5,5-dimethyl-3-oxocyclohexen-1-yl) 4-chlorobenzoate (CID 2732003) is (5,5-dimethyl-3-oxocyclohexen-1-yl) 4-chlorobenzoate.
What is the SMILES notation for (5,5-dimethyl-3-oxocyclohexen-1-yl) 4-chlorobenzoate?
The canonical SMILES for (5,5-dimethyl-3-oxocyclohexen-1-yl) 4-chlorobenzoate is CC1(C)CC(=O)C=C(OC(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of (5,5-dimethyl-3-oxocyclohexen-1-yl) 4-chlorobenzoate?
The InChIKey is KKORKSCDUXGMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO3/c1-15(2)8-12(17)7-13(9-15)19-14(18)10-3-5-11(16)6-4-10/h3-7H,8-9H2,1-2H3.
What are the key properties of (5,5-dimethyl-3-oxocyclohexen-1-yl) 4-chlorobenzoate?
(5,5-dimethyl-3-oxocyclohexen-1-yl) 4-chlorobenzoate has a molecular weight of 278.74 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-3-oxocyclohexen-1-yl) 4-chlorobenzoate is sourced from PubChem (CID 2732003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).