1-acetyl-6-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one

C15H24O2 — CID 91473104

IUPAC1-acetyl-6-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
SMILESCC(=O)C1C(=O)CCC2CC(C(C)C)CCC21
InChIInChI=1S/C15H24O2/c1-9(2)11-4-6-13-12(8-11)5-7-14(17)15(13)10(3)16/h9,11-13,15H,4-8H2,1-3H3
InChIKeyVVPVTJIZKBZRKU-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.24
Rot. Bonds2

About 1-acetyl-6-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one

1-acetyl-6-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one (PubChem CID 91473104) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 1-acetyl-6-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name1-acetyl-6-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
PubChem CID91473104
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name1-acetyl-6-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
SMILESCC(=O)C1C(=O)CCC2CC(C(C)C)CCC21
InChIInChI=1S/C15H24O2/c1-9(2)11-4-6-13-12(8-11)5-7-14(17)15(13)10(3)16/h9,11-13,15H,4-8H2,1-3H3
InChIKeyVVPVTJIZKBZRKU-UHFFFAOYSA-N
XLogP3.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-6-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The IUPAC name of 1-acetyl-6-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one (CID 91473104) is 1-acetyl-6-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one.
What is the SMILES notation for 1-acetyl-6-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The canonical SMILES for 1-acetyl-6-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one is CC(=O)C1C(=O)CCC2CC(C(C)C)CCC21.
What is the InChIKey of 1-acetyl-6-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
The InChIKey is VVPVTJIZKBZRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-9(2)11-4-6-13-12(8-11)5-7-14(17)15(13)10(3)16/h9,11-13,15H,4-8H2,1-3H3.
What are the key properties of 1-acetyl-6-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one?
1-acetyl-6-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one has a molecular weight of 236.35 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-6-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one is sourced from PubChem (CID 91473104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).