3-methyl-2-[(1E,3E)-penta-1,3-dienyl]cyclopent-2-en-1-one

C11H14O — CID 5373802

IUPAC3-methyl-2-[(1E,3E)-penta-1,3-dienyl]cyclopent-2-en-1-one
SMILESC/C=C/C=C/C1=C(C)CCC1=O
InChIInChI=1S/C11H14O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-6H,7-8H2,1-2H3/b4-3+,6-5+
InChIKeyRRXVMIVPGORDNC-VNKDHWASSA-N
MW162.23 g/mol
LogP2.80
Rot. Bonds2

About 3-methyl-2-[(1E,3E)-penta-1,3-dienyl]cyclopent-2-en-1-one

3-methyl-2-[(1E,3E)-penta-1,3-dienyl]cyclopent-2-en-1-one (PubChem CID 5373802) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is 3-methyl-2-[(1E,3E)-penta-1,3-dienyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-methyl-2-[(1E,3E)-penta-1,3-dienyl]cyclopent-2-en-1-one
PubChem CID5373802
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name3-methyl-2-[(1E,3E)-penta-1,3-dienyl]cyclopent-2-en-1-one
SMILESC/C=C/C=C/C1=C(C)CCC1=O
InChIInChI=1S/C11H14O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-6H,7-8H2,1-2H3/b4-3+,6-5+
InChIKeyRRXVMIVPGORDNC-VNKDHWASSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1E,3E)-penta-1,3-dienyl]cyclopent-2-en-1-one?
The IUPAC name of 3-methyl-2-[(1E,3E)-penta-1,3-dienyl]cyclopent-2-en-1-one (CID 5373802) is 3-methyl-2-[(1E,3E)-penta-1,3-dienyl]cyclopent-2-en-1-one.
What is the SMILES notation for 3-methyl-2-[(1E,3E)-penta-1,3-dienyl]cyclopent-2-en-1-one?
The canonical SMILES for 3-methyl-2-[(1E,3E)-penta-1,3-dienyl]cyclopent-2-en-1-one is C/C=C/C=C/C1=C(C)CCC1=O.
What is the InChIKey of 3-methyl-2-[(1E,3E)-penta-1,3-dienyl]cyclopent-2-en-1-one?
The InChIKey is RRXVMIVPGORDNC-VNKDHWASSA-N. The full InChI is InChI=1S/C11H14O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-6H,7-8H2,1-2H3/b4-3+,6-5+.
What are the key properties of 3-methyl-2-[(1E,3E)-penta-1,3-dienyl]cyclopent-2-en-1-one?
3-methyl-2-[(1E,3E)-penta-1,3-dienyl]cyclopent-2-en-1-one has a molecular weight of 162.23 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 3-methyl-2-[(1E,3E)-penta-1,3-dienyl]cyclopent-2-en-1-one is sourced from PubChem (CID 5373802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).