(7aS)-2-propan-2-ylidene-5,6,7,7a-tetrahydro-4H-inden-1-one

C12H16O — CID 11041249

IUPAC(7aS)-2-propan-2-ylidene-5,6,7,7a-tetrahydro-4H-inden-1-one
SMILESCC(C)=C1C=C2CCCC[C@@H]2C1=O
InChIInChI=1S/C12H16O/c1-8(2)11-7-9-5-3-4-6-10(9)12(11)13/h7,10H,3-6H2,1-2H3/t10-/m0/s1
InChIKeyXWJYSGKXPZSBAQ-JTQLQIEISA-N
MW176.26 g/mol
LogP3.02
Rot. Bonds

About (7aS)-2-propan-2-ylidene-5,6,7,7a-tetrahydro-4H-inden-1-one

(7aS)-2-propan-2-ylidene-5,6,7,7a-tetrahydro-4H-inden-1-one (PubChem CID 11041249) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (7aS)-2-propan-2-ylidene-5,6,7,7a-tetrahydro-4H-inden-1-one.

Molecular Properties

Compound Name(7aS)-2-propan-2-ylidene-5,6,7,7a-tetrahydro-4H-inden-1-one
PubChem CID11041249
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(7aS)-2-propan-2-ylidene-5,6,7,7a-tetrahydro-4H-inden-1-one
SMILESCC(C)=C1C=C2CCCC[C@@H]2C1=O
InChIInChI=1S/C12H16O/c1-8(2)11-7-9-5-3-4-6-10(9)12(11)13/h7,10H,3-6H2,1-2H3/t10-/m0/s1
InChIKeyXWJYSGKXPZSBAQ-JTQLQIEISA-N
XLogP3.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7aS)-2-propan-2-ylidene-5,6,7,7a-tetrahydro-4H-inden-1-one?
The IUPAC name of (7aS)-2-propan-2-ylidene-5,6,7,7a-tetrahydro-4H-inden-1-one (CID 11041249) is (7aS)-2-propan-2-ylidene-5,6,7,7a-tetrahydro-4H-inden-1-one.
What is the SMILES notation for (7aS)-2-propan-2-ylidene-5,6,7,7a-tetrahydro-4H-inden-1-one?
The canonical SMILES for (7aS)-2-propan-2-ylidene-5,6,7,7a-tetrahydro-4H-inden-1-one is CC(C)=C1C=C2CCCC[C@@H]2C1=O.
What is the InChIKey of (7aS)-2-propan-2-ylidene-5,6,7,7a-tetrahydro-4H-inden-1-one?
The InChIKey is XWJYSGKXPZSBAQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16O/c1-8(2)11-7-9-5-3-4-6-10(9)12(11)13/h7,10H,3-6H2,1-2H3/t10-/m0/s1.
What are the key properties of (7aS)-2-propan-2-ylidene-5,6,7,7a-tetrahydro-4H-inden-1-one?
(7aS)-2-propan-2-ylidene-5,6,7,7a-tetrahydro-4H-inden-1-one has a molecular weight of 176.26 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-propan-2-ylidene-5,6,7,7a-tetrahydro-4H-inden-1-one is sourced from PubChem (CID 11041249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).