(3E,5Z)-3-ethenyl-1,1-difluorohepta-3,5-dien-2-one

C9H10F2O — CID 145079056

IUPAC(3E,5Z)-3-ethenyl-1,1-difluorohepta-3,5-dien-2-one
SMILESC=C/C(=C\C=C/C)C(=O)C(F)F
InChIInChI=1S/C9H10F2O/c1-3-5-6-7(4-2)8(12)9(10)11/h3-6,9H,2H2,1H3/b5-3-,7-6+
InChIKeyCVGJGMOBMWHVOJ-AIJKMKQJSA-N
MW172.17 g/mol
LogP2.51
Rot. Bonds4

About (3E,5Z)-3-ethenyl-1,1-difluorohepta-3,5-dien-2-one

(3E,5Z)-3-ethenyl-1,1-difluorohepta-3,5-dien-2-one (PubChem CID 145079056) has the molecular formula C9H10F2O and a molecular weight of 172.17 g/mol. Its IUPAC name is (3E,5Z)-3-ethenyl-1,1-difluorohepta-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5Z)-3-ethenyl-1,1-difluorohepta-3,5-dien-2-one
PubChem CID145079056
Molecular FormulaC9H10F2O
Molecular Weight172.17 g/mol
Exact Mass172.07
IUPAC Name(3E,5Z)-3-ethenyl-1,1-difluorohepta-3,5-dien-2-one
SMILESC=C/C(=C\C=C/C)C(=O)C(F)F
InChIInChI=1S/C9H10F2O/c1-3-5-6-7(4-2)8(12)9(10)11/h3-6,9H,2H2,1H3/b5-3-,7-6+
InChIKeyCVGJGMOBMWHVOJ-AIJKMKQJSA-N
XLogP2.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.17
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z,4Z,6Z)-4-ethenyl-3-ethylideneocta-1,4,6-triene;methane
CID 142141594
(4E,6Z)-4-ethenylocta-4,6-dien-3-one;N-methylmethanamine
CID 143337723
N,N-diethylacetamide;(2E,4Z)-2-ethenyl-N,N-diethylhexa-2,4-dienamide
CID 145125978
(3E,5E,6Z,8Z)-3,5-di(ethylidene)deca-1,6,8-trien-4-one
CID 135157772
(3Z,5E,6E,8Z)-6-ethenyl-5-ethylidenedeca-1,3,6,8-tetraene
CID 142285656
(3E,6E,8Z)-4-methyl-6-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one
CID 130346277
3-[(2E)-2-ethenylpenta-2,4-dienoyl]oxypropyl (2E,4Z)-2-ethenylhexa-2,4-dienoate
CID 145346902
(2E,4E,6E,8Z)-4-ethylidene-3-hydroxy-6-[(Z)-prop-1-enyl]deca-2,6,8-trien-5-one
CID 142047884
(2Z,4E,6E,8Z)-6-ethenyl-4-methyl-5-[(Z)-prop-1-enyl]deca-2,4,6,8-tetraene
CID 143312341
ethane;(3E,5Z)-3-ethenylhepta-3,5-dien-2-ol
CID 143979742
(4E)-4-ethenyl-2,7-dimethylocta-4,6-dien-3-one
CID 142078269
(2E,4Z)-2-ethenylhepta-2,4,6-trienoic acid
CID 129259251

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3-ethenyl-1,1-difluorohepta-3,5-dien-2-one?
The IUPAC name of (3E,5Z)-3-ethenyl-1,1-difluorohepta-3,5-dien-2-one (CID 145079056) is (3E,5Z)-3-ethenyl-1,1-difluorohepta-3,5-dien-2-one.
What is the SMILES notation for (3E,5Z)-3-ethenyl-1,1-difluorohepta-3,5-dien-2-one?
The canonical SMILES for (3E,5Z)-3-ethenyl-1,1-difluorohepta-3,5-dien-2-one is C=C/C(=C\C=C/C)C(=O)C(F)F.
What is the InChIKey of (3E,5Z)-3-ethenyl-1,1-difluorohepta-3,5-dien-2-one?
The InChIKey is CVGJGMOBMWHVOJ-AIJKMKQJSA-N. The full InChI is InChI=1S/C9H10F2O/c1-3-5-6-7(4-2)8(12)9(10)11/h3-6,9H,2H2,1H3/b5-3-,7-6+.
What are the key properties of (3E,5Z)-3-ethenyl-1,1-difluorohepta-3,5-dien-2-one?
(3E,5Z)-3-ethenyl-1,1-difluorohepta-3,5-dien-2-one has a molecular weight of 172.17 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-ethenyl-1,1-difluorohepta-3,5-dien-2-one is sourced from PubChem (CID 145079056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).