4-(3-oxobutyl)-1,2,3,6,7,7a-hexahydroinden-5-one

C13H18O2 — CID 163741109

IUPAC4-(3-oxobutyl)-1,2,3,6,7,7a-hexahydroinden-5-one
SMILESCC(=O)CCC1=C2CCCC2CCC1=O
InChIInChI=1S/C13H18O2/c1-9(14)5-7-12-11-4-2-3-10(11)6-8-13(12)15/h10H,2-8H2,1H3
InChIKeyLHUKBZGULFWOGK-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.82
Rot. Bonds3

About 4-(3-oxobutyl)-1,2,3,6,7,7a-hexahydroinden-5-one

4-(3-oxobutyl)-1,2,3,6,7,7a-hexahydroinden-5-one (PubChem CID 163741109) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 4-(3-oxobutyl)-1,2,3,6,7,7a-hexahydroinden-5-one.

Molecular Properties

Compound Name4-(3-oxobutyl)-1,2,3,6,7,7a-hexahydroinden-5-one
PubChem CID163741109
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name4-(3-oxobutyl)-1,2,3,6,7,7a-hexahydroinden-5-one
SMILESCC(=O)CCC1=C2CCCC2CCC1=O
InChIInChI=1S/C13H18O2/c1-9(14)5-7-12-11-4-2-3-10(11)6-8-13(12)15/h10H,2-8H2,1H3
InChIKeyLHUKBZGULFWOGK-UHFFFAOYSA-N
XLogP2.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 102337325
3-butyl-1,4,5,6,7,7a-hexahydroinden-2-one
CID 15273444
1,2,3,5,6,7,8,8a-octahydroazulen-4-yl acetate
CID 539828
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CID 18402405
4-(4-cyclobutylphenyl)butan-2-one
CID 116506735
2,3,3a,4,5,6-hexahydropentalene-1-carboxamide
CID 45084304
3-trimethylsilyl-4,5,5a,6,7,8-hexahydro-1H-as-indacen-2-one
CID 15828084
2-(3-oxobutyl)cyclopentane-1,3-dione
CID 56723776
4-(5-cyclobutyl-1H-imidazol-2-yl)butan-2-one
CID 116880941
4-(2-cyclobutyl-1,3-thiazol-4-yl)butan-2-one
CID 116890297
2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one
CID 536789

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxobutyl)-1,2,3,6,7,7a-hexahydroinden-5-one?
The IUPAC name of 4-(3-oxobutyl)-1,2,3,6,7,7a-hexahydroinden-5-one (CID 163741109) is 4-(3-oxobutyl)-1,2,3,6,7,7a-hexahydroinden-5-one.
What is the SMILES notation for 4-(3-oxobutyl)-1,2,3,6,7,7a-hexahydroinden-5-one?
The canonical SMILES for 4-(3-oxobutyl)-1,2,3,6,7,7a-hexahydroinden-5-one is CC(=O)CCC1=C2CCCC2CCC1=O.
What is the InChIKey of 4-(3-oxobutyl)-1,2,3,6,7,7a-hexahydroinden-5-one?
The InChIKey is LHUKBZGULFWOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-9(14)5-7-12-11-4-2-3-10(11)6-8-13(12)15/h10H,2-8H2,1H3.
What are the key properties of 4-(3-oxobutyl)-1,2,3,6,7,7a-hexahydroinden-5-one?
4-(3-oxobutyl)-1,2,3,6,7,7a-hexahydroinden-5-one has a molecular weight of 206.28 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxobutyl)-1,2,3,6,7,7a-hexahydroinden-5-one is sourced from PubChem (CID 163741109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).