3-penta-1,3-dien-3-ylhexa-1,3-dien-1-one

C11H14O — CID 141087599

IUPAC3-penta-1,3-dien-3-ylhexa-1,3-dien-1-one
SMILESC=CC(=CC)C(C=C=O)=CCC
InChIInChI=1S/C11H14O/c1-4-7-11(8-9-12)10(5-2)6-3/h5-8H,2,4H2,1,3H3
InChIKeyQXSUBIPWMMMVMY-UHFFFAOYSA-N
MW162.23 g/mol
LogP2.84
Rot. Bonds4

About 3-penta-1,3-dien-3-ylhexa-1,3-dien-1-one

3-penta-1,3-dien-3-ylhexa-1,3-dien-1-one (PubChem CID 141087599) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is 3-penta-1,3-dien-3-ylhexa-1,3-dien-1-one.

Molecular Properties

Compound Name3-penta-1,3-dien-3-ylhexa-1,3-dien-1-one
PubChem CID141087599
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name3-penta-1,3-dien-3-ylhexa-1,3-dien-1-one
SMILESC=CC(=CC)C(C=C=O)=CCC
InChIInChI=1S/C11H14O/c1-4-7-11(8-9-12)10(5-2)6-3/h5-8H,2,4H2,1,3H3
InChIKeyQXSUBIPWMMMVMY-UHFFFAOYSA-N
XLogP2.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E,4E)-3-ethylidene-4-methylhepta-1,4-diene
CID 143688525
(E)-3-ethenyl-2-oxohex-3-enal
CID 143240518
ethane;(3Z,4Z)-4-ethenyl-3-ethylidenehexa-1,4-diene
CID 143132046
ethane;(3Z,4Z)-4-ethenyl-3-ethylidenehexa-1,4-diene
CID 142009215
ethane;methyl (E)-2-ethenylpent-2-enoate
CID 142289174
(E)-2-ethenyl-N-ethylpent-2-enamide
CID 156641185
(4Z)-4-ethenyl-3-propan-2-ylidenehepta-1,4-diene
CID 145153838
butane;(2E,4Z)-4-ethenyl-3-methylsulfanylhepta-2,4-diene
CID 145365968
3-ethenyl-2-ethoxyhexa-1,3-diene
CID 123543199
ethyl 2-ethenylbut-2-enoate
CID 123198246
but-1-ene;ethane;(3E)-hexa-1,3-dien-3-ol
CID 143333385
carbon dioxide;2-methylpent-2-ene
CID 174340897

Frequently Asked Questions

What is the IUPAC name of 3-penta-1,3-dien-3-ylhexa-1,3-dien-1-one?
The IUPAC name of 3-penta-1,3-dien-3-ylhexa-1,3-dien-1-one (CID 141087599) is 3-penta-1,3-dien-3-ylhexa-1,3-dien-1-one.
What is the SMILES notation for 3-penta-1,3-dien-3-ylhexa-1,3-dien-1-one?
The canonical SMILES for 3-penta-1,3-dien-3-ylhexa-1,3-dien-1-one is C=CC(=CC)C(C=C=O)=CCC.
What is the InChIKey of 3-penta-1,3-dien-3-ylhexa-1,3-dien-1-one?
The InChIKey is QXSUBIPWMMMVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O/c1-4-7-11(8-9-12)10(5-2)6-3/h5-8H,2,4H2,1,3H3.
What are the key properties of 3-penta-1,3-dien-3-ylhexa-1,3-dien-1-one?
3-penta-1,3-dien-3-ylhexa-1,3-dien-1-one has a molecular weight of 162.23 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-penta-1,3-dien-3-ylhexa-1,3-dien-1-one is sourced from PubChem (CID 141087599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).