5-cyclopenta-1,4-dien-1-yl-5-methylhexan-3-one

C12H18O — CID 101438715

IUPAC5-cyclopenta-1,4-dien-1-yl-5-methylhexan-3-one
SMILESCCC(=O)CC(C)(C)C1=CCC=C1
InChIInChI=1S/C12H18O/c1-4-11(13)9-12(2,3)10-7-5-6-8-10/h5,7-8H,4,6,9H2,1-3H3
InChIKeyJFHZMKZBSNWZNR-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.27
Rot. Bonds4

About 5-cyclopenta-1,4-dien-1-yl-5-methylhexan-3-one

5-cyclopenta-1,4-dien-1-yl-5-methylhexan-3-one (PubChem CID 101438715) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 5-cyclopenta-1,4-dien-1-yl-5-methylhexan-3-one.

Molecular Properties

Compound Name5-cyclopenta-1,4-dien-1-yl-5-methylhexan-3-one
PubChem CID101438715
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name5-cyclopenta-1,4-dien-1-yl-5-methylhexan-3-one
SMILESCCC(=O)CC(C)(C)C1=CCC=C1
InChIInChI=1S/C12H18O/c1-4-11(13)9-12(2,3)10-7-5-6-8-10/h5,7-8H,4,6,9H2,1-3H3
InChIKeyJFHZMKZBSNWZNR-UHFFFAOYSA-N
XLogP3.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopenta-1,4-dien-1-yl-5-methylhexan-3-one?
The IUPAC name of 5-cyclopenta-1,4-dien-1-yl-5-methylhexan-3-one (CID 101438715) is 5-cyclopenta-1,4-dien-1-yl-5-methylhexan-3-one.
What is the SMILES notation for 5-cyclopenta-1,4-dien-1-yl-5-methylhexan-3-one?
The canonical SMILES for 5-cyclopenta-1,4-dien-1-yl-5-methylhexan-3-one is CCC(=O)CC(C)(C)C1=CCC=C1.
What is the InChIKey of 5-cyclopenta-1,4-dien-1-yl-5-methylhexan-3-one?
The InChIKey is JFHZMKZBSNWZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-4-11(13)9-12(2,3)10-7-5-6-8-10/h5,7-8H,4,6,9H2,1-3H3.
What are the key properties of 5-cyclopenta-1,4-dien-1-yl-5-methylhexan-3-one?
5-cyclopenta-1,4-dien-1-yl-5-methylhexan-3-one has a molecular weight of 178.27 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopenta-1,4-dien-1-yl-5-methylhexan-3-one is sourced from PubChem (CID 101438715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).