3-[(1E)-hepta-1,6-dienyl]-5,5-dimethylcyclopent-2-en-1-one

C14H20O — CID 14662904

IUPAC3-[(1E)-hepta-1,6-dienyl]-5,5-dimethylcyclopent-2-en-1-one
SMILESC=CCCC/C=C/C1=CC(=O)C(C)(C)C1
InChIInChI=1S/C14H20O/c1-4-5-6-7-8-9-12-10-13(15)14(2,3)11-12/h4,8-10H,1,5-7,11H2,2-3H3/b9-8+
InChIKeyQGPZVWLCADIHBZ-CMDGGOBGSA-N
MW204.31 g/mol
LogP3.82
Rot. Bonds5

About 3-[(1E)-hepta-1,6-dienyl]-5,5-dimethylcyclopent-2-en-1-one

3-[(1E)-hepta-1,6-dienyl]-5,5-dimethylcyclopent-2-en-1-one (PubChem CID 14662904) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is 3-[(1E)-hepta-1,6-dienyl]-5,5-dimethylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[(1E)-hepta-1,6-dienyl]-5,5-dimethylcyclopent-2-en-1-one
PubChem CID14662904
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name3-[(1E)-hepta-1,6-dienyl]-5,5-dimethylcyclopent-2-en-1-one
SMILESC=CCCC/C=C/C1=CC(=O)C(C)(C)C1
InChIInChI=1S/C14H20O/c1-4-5-6-7-8-9-12-10-13(15)14(2,3)11-12/h4,8-10H,1,5-7,11H2,2-3H3/b9-8+
InChIKeyQGPZVWLCADIHBZ-CMDGGOBGSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dodeca-1,6,11-triene
CID 548864
3-[(E)-hex-1-enyl]cyclopent-2-en-1-one
CID 22395801
(4S)-4-methyl-4-pent-4-enylcyclopent-2-en-1-one
CID 42643548
(2S)-4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one
CID 10879902
3-ethyl-6,6-dimethylcyclohex-2-en-1-one
CID 102479401
2,2-dimethyl-6-pent-4-enyl-1,3-dioxin-4-one
CID 102264383
3-methyl-2-oxo-1-pent-4-enylpiperidine-3-carboxylic acid
CID 10751667
heptahexaconta-1,23,66-triene
CID 57275880
icosa-1,9,19-triene
CID 57001912
trans-(1R,2R)-1-methyl-2-pent-4-enylcyclopropan-1-ol
CID 68751280
(6Z,9Z)-heptadeca-1,6,9-triene
CID 56936104
(Z)-dec-5-ene;hex-1-ene
CID 141304086

Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-hepta-1,6-dienyl]-5,5-dimethylcyclopent-2-en-1-one?
The IUPAC name of 3-[(1E)-hepta-1,6-dienyl]-5,5-dimethylcyclopent-2-en-1-one (CID 14662904) is 3-[(1E)-hepta-1,6-dienyl]-5,5-dimethylcyclopent-2-en-1-one.
What is the SMILES notation for 3-[(1E)-hepta-1,6-dienyl]-5,5-dimethylcyclopent-2-en-1-one?
The canonical SMILES for 3-[(1E)-hepta-1,6-dienyl]-5,5-dimethylcyclopent-2-en-1-one is C=CCCC/C=C/C1=CC(=O)C(C)(C)C1.
What is the InChIKey of 3-[(1E)-hepta-1,6-dienyl]-5,5-dimethylcyclopent-2-en-1-one?
The InChIKey is QGPZVWLCADIHBZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H20O/c1-4-5-6-7-8-9-12-10-13(15)14(2,3)11-12/h4,8-10H,1,5-7,11H2,2-3H3/b9-8+.
What are the key properties of 3-[(1E)-hepta-1,6-dienyl]-5,5-dimethylcyclopent-2-en-1-one?
3-[(1E)-hepta-1,6-dienyl]-5,5-dimethylcyclopent-2-en-1-one has a molecular weight of 204.31 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E)-hepta-1,6-dienyl]-5,5-dimethylcyclopent-2-en-1-one is sourced from PubChem (CID 14662904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).