1-[(1S,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone

C12H20O — CID 92950860

IUPAC1-[(1S,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone
SMILESCC(=O)[C@H]1C[C@H](C(C)C)CC=C1C
InChIInChI=1S/C12H20O/c1-8(2)11-6-5-9(3)12(7-11)10(4)13/h5,8,11-12H,6-7H2,1-4H3/t11-,12+/m1/s1
InChIKeyJKBPVNRFABYKGU-NEPJUHHUSA-N
MW180.29 g/mol
LogP3.20
Rot. Bonds2

About 1-[(1S,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone

1-[(1S,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone (PubChem CID 92950860) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 1-[(1S,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone
PubChem CID92950860
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name1-[(1S,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone
SMILESCC(=O)[C@H]1C[C@H](C(C)C)CC=C1C
InChIInChI=1S/C12H20O/c1-8(2)11-6-5-9(3)12(7-11)10(4)13/h5,8,11-12H,6-7H2,1-4H3/t11-,12+/m1/s1
InChIKeyJKBPVNRFABYKGU-NEPJUHHUSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[(1S,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone?
The IUPAC name of 1-[(1S,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone (CID 92950860) is 1-[(1S,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone?
The canonical SMILES for 1-[(1S,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone is CC(=O)[C@H]1C[C@H](C(C)C)CC=C1C.
What is the InChIKey of 1-[(1S,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone?
The InChIKey is JKBPVNRFABYKGU-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H20O/c1-8(2)11-6-5-9(3)12(7-11)10(4)13/h5,8,11-12H,6-7H2,1-4H3/t11-,12+/m1/s1.
What are the key properties of 1-[(1S,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone?
1-[(1S,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone has a molecular weight of 180.29 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone is sourced from PubChem (CID 92950860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).