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

C12H20O2 — CID 6427492

IUPAC[(1R,6S)-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-/m0/s1
InChIKeyNADGBBLSBLDJEH-RYUDHWBXSA-N
MW196.29 g/mol
LogP2.93
Rot. Bonds2

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

[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] acetate (PubChem CID 6427492) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(1R,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] acetate
PubChem CID6427492
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(1R,6S)-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-/m0/s1
InChIKeyNADGBBLSBLDJEH-RYUDHWBXSA-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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Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] acetate (CID 6427492) is [(1R,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,6S)-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,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] acetate?
The InChIKey is NADGBBLSBLDJEH-RYUDHWBXSA-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-/m0/s1.
What are the key properties of [(1R,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] acetate?
[(1R,6S)-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,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 6427492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).