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

C12H20O — CID 98101226

IUPAC1-[(1R,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-VXGBXAGGSA-N
MW180.29 g/mol
LogP3.20
Rot. Bonds2

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

1-[(1R,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone (PubChem CID 98101226) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 1-[(1R,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone
PubChem CID98101226
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name1-[(1R,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-VXGBXAGGSA-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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Related Compounds

1-[(1S,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone
CID 92950860
1-[(1S)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-1-one
CID 177042650
1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propan-2-one
CID 21260239
[1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propylideneamino]urea
CID 2858583
4-(3,7-dimethylocta-2,6-dienyl)-1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)hexane-1,5-dione
CID 57035908
1-(4-propan-2-ylcyclohexen-1-yl)ethanone
CID 153373666
1,4-dimethyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-ol
CID 162973961
1-[(1R,3S,8R,9S,11R)-4,8,11-trimethyl-3-bicyclo[7.2.0]undec-4-enyl]ethanone
CID 3085436
dimethyl (3aR,7R,8aS)-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate
CID 11087617
tert-butyl-dimethyl-[(1R,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]oxysilane
CID 134859193
1-[(2Z,5Z,10E)-2,6,10-trimethylcyclododeca-2,5,10-trien-1-yl]ethanone
CID 56843572
(4R)-4-propan-2-ylcyclohexene-1-carboxylic acid
CID 130944939

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone?
The IUPAC name of 1-[(1R,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone (CID 98101226) is 1-[(1R,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone?
The canonical SMILES for 1-[(1R,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-[(1R,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone?
The InChIKey is JKBPVNRFABYKGU-VXGBXAGGSA-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-[(1R,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone?
1-[(1R,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-[(1R,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone is sourced from PubChem (CID 98101226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).