4-propan-2-yl-1,3,3a,4,7,7a-hexahydroinden-2-one

C12H18O — CID 564529

IUPAC4-propan-2-yl-1,3,3a,4,7,7a-hexahydroinden-2-one
SMILESCC(C)C1C=CCC2CC(=O)CC21
InChIInChI=1S/C12H18O/c1-8(2)11-5-3-4-9-6-10(13)7-12(9)11/h3,5,8-9,11-12H,4,6-7H2,1-2H3
InChIKeyMNCSLWSQTFQICJ-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.81
Rot. Bonds1

About 4-propan-2-yl-1,3,3a,4,7,7a-hexahydroinden-2-one

4-propan-2-yl-1,3,3a,4,7,7a-hexahydroinden-2-one (PubChem CID 564529) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 4-propan-2-yl-1,3,3a,4,7,7a-hexahydroinden-2-one.

Molecular Properties

Compound Name4-propan-2-yl-1,3,3a,4,7,7a-hexahydroinden-2-one
PubChem CID564529
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name4-propan-2-yl-1,3,3a,4,7,7a-hexahydroinden-2-one
SMILESCC(C)C1C=CCC2CC(=O)CC21
InChIInChI=1S/C12H18O/c1-8(2)11-5-3-4-9-6-10(13)7-12(9)11/h3,5,8-9,11-12H,4,6-7H2,1-2H3
InChIKeyMNCSLWSQTFQICJ-UHFFFAOYSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.81
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

Nerone
CID 35785
Dihydro-alpha-ionone
CID 35821
4,4a,6,7,8,8a-hexahydro-1,4-methanonaphthalen-5(1H)-one
CID 103487
2-(2-Pentenyl)cyclopentanone, (2E)-
CID 6437002
2-(2-Octenyl)cyclopentanone, (E)-
CID 5367848
2-(2-(4-Methylcyclohex-3-en-1-yl)propyl)cyclopentan-1-one
CID 175661
beta-Vetivone
CID 442406
1,4,4,7a-Tetramethyl-1,4,5,7a-tetrahydro-2H-inden-2-one
CID 85517881
Cyclopentanone, 2-(2-hexen-1-yl)-
CID 5367850
2-(2-Octen-1-yl)cyclopentanone
CID 103447
Ethanone, 1-(3-cycloocten-1-yl)-
CID 56841839
Cyclopentanone, 2-(3-hexen-1-yl)-
CID 6437472

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-1,3,3a,4,7,7a-hexahydroinden-2-one?
The IUPAC name of 4-propan-2-yl-1,3,3a,4,7,7a-hexahydroinden-2-one (CID 564529) is 4-propan-2-yl-1,3,3a,4,7,7a-hexahydroinden-2-one.
What is the SMILES notation for 4-propan-2-yl-1,3,3a,4,7,7a-hexahydroinden-2-one?
The canonical SMILES for 4-propan-2-yl-1,3,3a,4,7,7a-hexahydroinden-2-one is CC(C)C1C=CCC2CC(=O)CC21.
What is the InChIKey of 4-propan-2-yl-1,3,3a,4,7,7a-hexahydroinden-2-one?
The InChIKey is MNCSLWSQTFQICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-8(2)11-5-3-4-9-6-10(13)7-12(9)11/h3,5,8-9,11-12H,4,6-7H2,1-2H3.
What are the key properties of 4-propan-2-yl-1,3,3a,4,7,7a-hexahydroinden-2-one?
4-propan-2-yl-1,3,3a,4,7,7a-hexahydroinden-2-one has a molecular weight of 178.28 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1,3,3a,4,7,7a-hexahydroinden-2-one is sourced from PubChem (CID 564529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).