2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl acetate

C12H18O3 — CID 2728764

IUPAC2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)[C@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C12H18O3/c1-8-5-6-10(7-11(8)14)12(3,4)15-9(2)13/h5,10H,6-7H2,1-4H3/t10-/m0/s1
InChIKeyFTCAQUBXEGKQTD-JTQLQIEISA-N
MW210.27 g/mol
LogP2.25
Rot. Bonds2

About 2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl acetate

2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl acetate (PubChem CID 2728764) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl acetate.

Molecular Properties

Compound Name2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl acetate
PubChem CID2728764
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)[C@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C12H18O3/c1-8-5-6-10(7-11(8)14)12(3,4)15-9(2)13/h5,10H,6-7H2,1-4H3/t10-/m0/s1
InChIKeyFTCAQUBXEGKQTD-JTQLQIEISA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Terpinyl propionate
CID 62328
alpha-Terpinyl acetate
CID 111037
Terpinyl isobutyrate
CID 522673
alpha-Terpinyl butyrate
CID 578423
Terpinyl isovalerate
CID 585911
alpha-Terpinyl acetate, (+)-
CID 11469649
2-(4-Methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate
CID 538920
alpha-Terpinyl acetate, (-)-
CID 93317
(S)-(+)-5-(1-Hydroxy-1-methylethyl)-2-methyl-2-cyclohexen-1-one
CID 12736466
1-Methyl-1-(4-methylcyclohex-3-enyl)ethyl valerate
CID 85741
5-(1-Hydroxy-1-methylethyl)-2-methyl-2-cyclohexen-1-one, (S)-
CID 10313290
3-Cyclohexene-1-carboxylic acid, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester
CID 20669195

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl acetate?
The IUPAC name of 2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl acetate (CID 2728764) is 2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl acetate.
What is the SMILES notation for 2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl acetate?
The canonical SMILES for 2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl acetate is CC(=O)OC(C)(C)[C@H]1CC=C(C)C(=O)C1.
What is the InChIKey of 2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl acetate?
The InChIKey is FTCAQUBXEGKQTD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18O3/c1-8-5-6-10(7-11(8)14)12(3,4)15-9(2)13/h5,10H,6-7H2,1-4H3/t10-/m0/s1.
What are the key properties of 2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl acetate?
2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl acetate has a molecular weight of 210.27 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]propan-2-yl acetate is sourced from PubChem (CID 2728764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).