[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] acetate

C12H20O2 — CID 6427503

IUPAC[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C(C)CC[C@@H]1C(C)C
InChIInChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h7-8,11-12H,5-6H2,1-4H3/t11-,12+/m1/s1
InChIKeyNADGBBLSBLDJEH-NEPJUHHUSA-N
MW196.29 g/mol
LogP2.93
Rot. Bonds2

About [(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] acetate

[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] acetate (PubChem CID 6427503) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] acetate
PubChem CID6427503
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C(C)CC[C@@H]1C(C)C
InChIInChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h7-8,11-12H,5-6H2,1-4H3/t11-,12+/m1/s1
InChIKeyNADGBBLSBLDJEH-NEPJUHHUSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Carvyl acetate
CID 7335
alpha-Terpinyl acetate
CID 111037
Perillyl acetate
CID 61780
1-p-Menthen-9-yl acetate
CID 527144
Carvyl propionate, (+-)-
CID 7336
p-Mentha-1,8(10)-dien-9-yl acetate
CID 61781
Myrtenyl acetate
CID 11435490
alpha-Isomethylionyl acetate
CID 6437467
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, 1-acetate, (1R,5R)-rel-
CID 102024
(6,6-Dimethylbicyclo(3.1.1)hept-2-en-2-yl)methyl acetate
CID 61262
Carvyl acetate, (1S,5R)-
CID 81505
alpha-Terpinyl acetate, (+)-
CID 11469649

Frequently Asked Questions

What is the IUPAC name of [(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] acetate (CID 6427503) is [(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1C=C(C)CC[C@@H]1C(C)C.
What is the InChIKey of [(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] acetate?
The InChIKey is NADGBBLSBLDJEH-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h7-8,11-12H,5-6H2,1-4H3/t11-,12+/m1/s1.
What are the key properties of [(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] acetate?
[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] acetate has a molecular weight of 196.29 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 6427503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).