3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propyl acetate

C12H18O3 — CID 46218233

IUPAC3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propyl acetate
SMILESCC(=O)OCCCC1=CC[C@@H](C)CC1=O
InChIInChI=1S/C12H18O3/c1-9-5-6-11(12(14)8-9)4-3-7-15-10(2)13/h6,9H,3-5,7-8H2,1-2H3/t9-/m1/s1
InChIKeyIPICZOSXAOSDMQ-SECBINFHSA-N
MW210.27 g/mol
LogP2.26
Rot. Bonds4

About 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propyl acetate

3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propyl acetate (PubChem CID 46218233) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propyl acetate.

Molecular Properties

Compound Name3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propyl acetate
PubChem CID46218233
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propyl acetate
SMILESCC(=O)OCCCC1=CC[C@@H](C)CC1=O
InChIInChI=1S/C12H18O3/c1-9-5-6-11(12(14)8-9)4-3-7-15-10(2)13/h6,9H,3-5,7-8H2,1-2H3/t9-/m1/s1
InChIKeyIPICZOSXAOSDMQ-SECBINFHSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propyl acetate?
The IUPAC name of 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propyl acetate (CID 46218233) is 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propyl acetate.
What is the SMILES notation for 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propyl acetate?
The canonical SMILES for 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propyl acetate is CC(=O)OCCCC1=CC[C@@H](C)CC1=O.
What is the InChIKey of 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propyl acetate?
The InChIKey is IPICZOSXAOSDMQ-SECBINFHSA-N. The full InChI is InChI=1S/C12H18O3/c1-9-5-6-11(12(14)8-9)4-3-7-15-10(2)13/h6,9H,3-5,7-8H2,1-2H3/t9-/m1/s1.
What are the key properties of 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propyl acetate?
3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propyl acetate has a molecular weight of 210.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-4-methyl-6-oxocyclohexen-1-yl]propyl acetate is sourced from PubChem (CID 46218233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).