7a-prop-2-enyl-3,5-dihydro-2H-inden-1-one

C12H14O — CID 13445723

IUPAC7a-prop-2-enyl-3,5-dihydro-2H-inden-1-one
SMILESC=CCC12C=CCC=C1CCC2=O
InChIInChI=1S/C12H14O/c1-2-8-12-9-4-3-5-10(12)6-7-11(12)13/h2,4-5,9H,1,3,6-8H2
InChIKeyISZCPTRQXUNUCE-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.80
Rot. Bonds2

About 7a-prop-2-enyl-3,5-dihydro-2H-inden-1-one

7a-prop-2-enyl-3,5-dihydro-2H-inden-1-one (PubChem CID 13445723) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 7a-prop-2-enyl-3,5-dihydro-2H-inden-1-one.

Molecular Properties

Compound Name7a-prop-2-enyl-3,5-dihydro-2H-inden-1-one
PubChem CID13445723
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name7a-prop-2-enyl-3,5-dihydro-2H-inden-1-one
SMILESC=CCC12C=CCC=C1CCC2=O
InChIInChI=1S/C12H14O/c1-2-8-12-9-4-3-5-10(12)6-7-11(12)13/h2,4-5,9H,1,3,6-8H2
InChIKeyISZCPTRQXUNUCE-UHFFFAOYSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7a-prop-2-enyl-3,5-dihydro-2H-inden-1-one?
The IUPAC name of 7a-prop-2-enyl-3,5-dihydro-2H-inden-1-one (CID 13445723) is 7a-prop-2-enyl-3,5-dihydro-2H-inden-1-one.
What is the SMILES notation for 7a-prop-2-enyl-3,5-dihydro-2H-inden-1-one?
The canonical SMILES for 7a-prop-2-enyl-3,5-dihydro-2H-inden-1-one is C=CCC12C=CCC=C1CCC2=O.
What is the InChIKey of 7a-prop-2-enyl-3,5-dihydro-2H-inden-1-one?
The InChIKey is ISZCPTRQXUNUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-2-8-12-9-4-3-5-10(12)6-7-11(12)13/h2,4-5,9H,1,3,6-8H2.
What are the key properties of 7a-prop-2-enyl-3,5-dihydro-2H-inden-1-one?
7a-prop-2-enyl-3,5-dihydro-2H-inden-1-one has a molecular weight of 174.24 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-prop-2-enyl-3,5-dihydro-2H-inden-1-one is sourced from PubChem (CID 13445723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).