(3-oxo-4-propan-2-ylcyclohexen-1-yl)methyl acetate

C12H18O3 — CID 572551

IUPAC(3-oxo-4-propan-2-ylcyclohexen-1-yl)methyl acetate
SMILESCC(=O)OCC1=CC(=O)C(C(C)C)CC1
InChIInChI=1S/C12H18O3/c1-8(2)11-5-4-10(6-12(11)14)7-15-9(3)13/h6,8,11H,4-5,7H2,1-3H3
InChIKeyHJZUEQSIDSRXFD-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.11
Rot. Bonds3

About (3-oxo-4-propan-2-ylcyclohexen-1-yl)methyl acetate

(3-oxo-4-propan-2-ylcyclohexen-1-yl)methyl acetate (PubChem CID 572551) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (3-oxo-4-propan-2-ylcyclohexen-1-yl)methyl acetate.

Molecular Properties

Compound Name(3-oxo-4-propan-2-ylcyclohexen-1-yl)methyl acetate
PubChem CID572551
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(3-oxo-4-propan-2-ylcyclohexen-1-yl)methyl acetate
SMILESCC(=O)OCC1=CC(=O)C(C(C)C)CC1
InChIInChI=1S/C12H18O3/c1-8(2)11-5-4-10(6-12(11)14)7-15-9(3)13/h6,8,11H,4-5,7H2,1-3H3
InChIKeyHJZUEQSIDSRXFD-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-4-propan-2-ylcyclohexen-1-yl)methyl acetate?
The IUPAC name of (3-oxo-4-propan-2-ylcyclohexen-1-yl)methyl acetate (CID 572551) is (3-oxo-4-propan-2-ylcyclohexen-1-yl)methyl acetate.
What is the SMILES notation for (3-oxo-4-propan-2-ylcyclohexen-1-yl)methyl acetate?
The canonical SMILES for (3-oxo-4-propan-2-ylcyclohexen-1-yl)methyl acetate is CC(=O)OCC1=CC(=O)C(C(C)C)CC1.
What is the InChIKey of (3-oxo-4-propan-2-ylcyclohexen-1-yl)methyl acetate?
The InChIKey is HJZUEQSIDSRXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(2)11-5-4-10(6-12(11)14)7-15-9(3)13/h6,8,11H,4-5,7H2,1-3H3.
What are the key properties of (3-oxo-4-propan-2-ylcyclohexen-1-yl)methyl acetate?
(3-oxo-4-propan-2-ylcyclohexen-1-yl)methyl acetate has a molecular weight of 210.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-4-propan-2-ylcyclohexen-1-yl)methyl acetate is sourced from PubChem (CID 572551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).