(5Z)-5-[(Z)-3-(2,2-difluoroethoxy)-2-methylprop-1-enyl]octa-5,7-dien-2-one

C14H20F2O2 — CID 143435786

IUPAC(5Z)-5-[(Z)-3-(2,2-difluoroethoxy)-2-methylprop-1-enyl]octa-5,7-dien-2-one
SMILESC=C/C=C(\C=C(\C)COCC(F)F)CCC(C)=O
InChIInChI=1S/C14H20F2O2/c1-4-5-13(7-6-12(3)17)8-11(2)9-18-10-14(15)16/h4-5,8,14H,1,6-7,9-10H2,2-3H3/b11-8-,13-5-
InChIKeyGPQQKJMKMUMJCW-ZEEMKOGDSA-N
MW258.31 g/mol
LogP3.70
Rot. Bonds9

About (5Z)-5-[(Z)-3-(2,2-difluoroethoxy)-2-methylprop-1-enyl]octa-5,7-dien-2-one

(5Z)-5-[(Z)-3-(2,2-difluoroethoxy)-2-methylprop-1-enyl]octa-5,7-dien-2-one (PubChem CID 143435786) has the molecular formula C14H20F2O2 and a molecular weight of 258.31 g/mol. Its IUPAC name is (5Z)-5-[(Z)-3-(2,2-difluoroethoxy)-2-methylprop-1-enyl]octa-5,7-dien-2-one.

Molecular Properties

Compound Name(5Z)-5-[(Z)-3-(2,2-difluoroethoxy)-2-methylprop-1-enyl]octa-5,7-dien-2-one
PubChem CID143435786
Molecular FormulaC14H20F2O2
Molecular Weight258.31 g/mol
Exact Mass258.14
IUPAC Name(5Z)-5-[(Z)-3-(2,2-difluoroethoxy)-2-methylprop-1-enyl]octa-5,7-dien-2-one
SMILESC=C/C=C(\C=C(\C)COCC(F)F)CCC(C)=O
InChIInChI=1S/C14H20F2O2/c1-4-5-13(7-6-12(3)17)8-11(2)9-18-10-14(15)16/h4-5,8,14H,1,6-7,9-10H2,2-3H3/b11-8-,13-5-
InChIKeyGPQQKJMKMUMJCW-ZEEMKOGDSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(Z)-3-(2,2-difluoroethoxy)-2-methylprop-1-enyl]octa-5,7-dien-2-one?
The IUPAC name of (5Z)-5-[(Z)-3-(2,2-difluoroethoxy)-2-methylprop-1-enyl]octa-5,7-dien-2-one (CID 143435786) is (5Z)-5-[(Z)-3-(2,2-difluoroethoxy)-2-methylprop-1-enyl]octa-5,7-dien-2-one.
What is the SMILES notation for (5Z)-5-[(Z)-3-(2,2-difluoroethoxy)-2-methylprop-1-enyl]octa-5,7-dien-2-one?
The canonical SMILES for (5Z)-5-[(Z)-3-(2,2-difluoroethoxy)-2-methylprop-1-enyl]octa-5,7-dien-2-one is C=C/C=C(\C=C(\C)COCC(F)F)CCC(C)=O.
What is the InChIKey of (5Z)-5-[(Z)-3-(2,2-difluoroethoxy)-2-methylprop-1-enyl]octa-5,7-dien-2-one?
The InChIKey is GPQQKJMKMUMJCW-ZEEMKOGDSA-N. The full InChI is InChI=1S/C14H20F2O2/c1-4-5-13(7-6-12(3)17)8-11(2)9-18-10-14(15)16/h4-5,8,14H,1,6-7,9-10H2,2-3H3/b11-8-,13-5-.
What are the key properties of (5Z)-5-[(Z)-3-(2,2-difluoroethoxy)-2-methylprop-1-enyl]octa-5,7-dien-2-one?
(5Z)-5-[(Z)-3-(2,2-difluoroethoxy)-2-methylprop-1-enyl]octa-5,7-dien-2-one has a molecular weight of 258.31 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(Z)-3-(2,2-difluoroethoxy)-2-methylprop-1-enyl]octa-5,7-dien-2-one is sourced from PubChem (CID 143435786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).