(5E)-5-[(E)-1,1-difluoro-2-methylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one

C17H26F2O — CID 135178821

IUPAC(5E)-5-[(E)-1,1-difluoro-2-methylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one
SMILESC=CC(C)C(=O)C(=C/CCCC)/C(CC)=C(\C)C(F)F
InChIInChI=1S/C17H26F2O/c1-6-9-10-11-15(16(20)12(4)7-2)14(8-3)13(5)17(18)19/h7,11-12,17H,2,6,8-10H2,1,3-5H3/b14-13+,15-11+
InChIKeyJXIKVBRWRGBVGL-ANEDOXIYSA-N
MW284.39 g/mol
LogP5.49
Rot. Bonds9

About (5E)-5-[(E)-1,1-difluoro-2-methylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one

(5E)-5-[(E)-1,1-difluoro-2-methylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one (PubChem CID 135178821) has the molecular formula C17H26F2O and a molecular weight of 284.39 g/mol. Its IUPAC name is (5E)-5-[(E)-1,1-difluoro-2-methylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one.

Molecular Properties

Compound Name(5E)-5-[(E)-1,1-difluoro-2-methylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one
PubChem CID135178821
Molecular FormulaC17H26F2O
Molecular Weight284.39 g/mol
Exact Mass284.20
IUPAC Name(5E)-5-[(E)-1,1-difluoro-2-methylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one
SMILESC=CC(C)C(=O)C(=C/CCCC)/C(CC)=C(\C)C(F)F
InChIInChI=1S/C17H26F2O/c1-6-9-10-11-15(16(20)12(4)7-2)14(8-3)13(5)17(18)19/h7,11-12,17H,2,6,8-10H2,1,3-5H3/b14-13+,15-11+
InChIKeyJXIKVBRWRGBVGL-ANEDOXIYSA-N
XLogP5.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.39
LogP ≤ 55.49
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (5E)-5-[(E)-1,1-difluoro-2-methylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one with MolForge

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Launch Full Analysis

Related Compounds

but-1-ene;(5E)-5-[(E)-2-cyclopentylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one;ethane;octane-2,7-dione
CID 142387936
ethyl 2-acetylhept-2-enoate
CID 72741409
(E)-3-ethenylnon-3-en-2-one
CID 24976667
3-methylhexadec-1-en-4-one
CID 15633952
buta-1,3-diene;(E)-2-methylhept-2-enoic acid
CID 87527009
3,4,5-trimethylhepta-1,4-diene
CID 91009092
2-(2-hydroxypropyl)hept-2-enoic acid
CID 87793618
(Z)-2-hydroxyoct-2-enoic acid
CID 87585119
2-hexylidenepropanedioic acid
CID 21274064
acetic acid;ethene;hex-1-ene
CID 174309563
(Z)-3-methylnon-3-en-2-one
CID 98567788
[(E)-2-ethylhept-2-enyl] acetate
CID 88547384

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(E)-1,1-difluoro-2-methylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one?
The IUPAC name of (5E)-5-[(E)-1,1-difluoro-2-methylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one (CID 135178821) is (5E)-5-[(E)-1,1-difluoro-2-methylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one.
What is the SMILES notation for (5E)-5-[(E)-1,1-difluoro-2-methylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one?
The canonical SMILES for (5E)-5-[(E)-1,1-difluoro-2-methylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one is C=CC(C)C(=O)C(=C/CCCC)/C(CC)=C(\C)C(F)F.
What is the InChIKey of (5E)-5-[(E)-1,1-difluoro-2-methylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one?
The InChIKey is JXIKVBRWRGBVGL-ANEDOXIYSA-N. The full InChI is InChI=1S/C17H26F2O/c1-6-9-10-11-15(16(20)12(4)7-2)14(8-3)13(5)17(18)19/h7,11-12,17H,2,6,8-10H2,1,3-5H3/b14-13+,15-11+.
What are the key properties of (5E)-5-[(E)-1,1-difluoro-2-methylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one?
(5E)-5-[(E)-1,1-difluoro-2-methylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one has a molecular weight of 284.39 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(E)-1,1-difluoro-2-methylpent-2-en-3-yl]-3-methyldeca-1,5-dien-4-one is sourced from PubChem (CID 135178821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).