(7Z,16Z)-2-ethoxy-22-fluoro-2-methyldocosa-7,16-dien-3-one

C25H45FO2 — CID 146333640

IUPAC(7Z,16Z)-2-ethoxy-22-fluoro-2-methyldocosa-7,16-dien-3-one
SMILESCCOC(C)(C)C(=O)CCC/C=C\CCCCCCC/C=C\CCCCCF
InChIInChI=1S/C25H45FO2/c1-4-28-25(2,3)24(27)22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-26/h11,13-14,16H,4-10,12,15,17-23H2,1-3H3/b13-11-,16-14-
InChIKeyUVUIRCIJLPYFMF-IEFDFHFWSA-N
MW396.63 g/mol
LogP7.91
Rot. Bonds20

About (7Z,16Z)-2-ethoxy-22-fluoro-2-methyldocosa-7,16-dien-3-one

(7Z,16Z)-2-ethoxy-22-fluoro-2-methyldocosa-7,16-dien-3-one (PubChem CID 146333640) has the molecular formula C25H45FO2 and a molecular weight of 396.63 g/mol. Its IUPAC name is (7Z,16Z)-2-ethoxy-22-fluoro-2-methyldocosa-7,16-dien-3-one.

Molecular Properties

Compound Name(7Z,16Z)-2-ethoxy-22-fluoro-2-methyldocosa-7,16-dien-3-one
PubChem CID146333640
Molecular FormulaC25H45FO2
Molecular Weight396.63 g/mol
Exact Mass396.34
IUPAC Name(7Z,16Z)-2-ethoxy-22-fluoro-2-methyldocosa-7,16-dien-3-one
SMILESCCOC(C)(C)C(=O)CCC/C=C\CCCCCCC/C=C\CCCCCF
InChIInChI=1S/C25H45FO2/c1-4-28-25(2,3)24(27)22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-26/h11,13-14,16H,4-10,12,15,17-23H2,1-3H3/b13-11-,16-14-
InChIKeyUVUIRCIJLPYFMF-IEFDFHFWSA-N
XLogP7.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.63
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3,4-Dihydrospheroidenone
CID 16061270
(7Z,16Z)-22-fluoro-2-(3-methoxy-3-methylbutoxy)-2-methyldocosa-7,16-dien-3-one
CID 130428285
(6E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,19,26,30-tetraen-3-one
CID 172908657
(6E,14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,14,19,26,30-pentaen-3-one
CID 172908684
(6E,19E,23S,26Z)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,19,26,30-tetraen-3-one
CID 172908687
(6E,10E,19E,23S,26Z)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,19,26,30-pentaen-3-one
CID 172908689
(6E,14E,19Z,23S,26Z)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,14,19,26,30-pentaen-3-one
CID 172908729
(6E,10E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,19,26,30-pentaen-3-one
CID 172908730
(Z)-2-(3-methoxy-3-methylbutoxy)icos-11-en-3-one
CID 129232447
2-(3-Methoxy-3-methylbutoxy)-2-methyltridec-12-en-3-one
CID 131967355
5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-methylheptan-4-one
CID 157688362
5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2,2-dimethylheptan-4-one
CID 160794890

Frequently Asked Questions

What is the IUPAC name of (7Z,16Z)-2-ethoxy-22-fluoro-2-methyldocosa-7,16-dien-3-one?
The IUPAC name of (7Z,16Z)-2-ethoxy-22-fluoro-2-methyldocosa-7,16-dien-3-one (CID 146333640) is (7Z,16Z)-2-ethoxy-22-fluoro-2-methyldocosa-7,16-dien-3-one.
What is the SMILES notation for (7Z,16Z)-2-ethoxy-22-fluoro-2-methyldocosa-7,16-dien-3-one?
The canonical SMILES for (7Z,16Z)-2-ethoxy-22-fluoro-2-methyldocosa-7,16-dien-3-one is CCOC(C)(C)C(=O)CCC/C=C\CCCCCCC/C=C\CCCCCF.
What is the InChIKey of (7Z,16Z)-2-ethoxy-22-fluoro-2-methyldocosa-7,16-dien-3-one?
The InChIKey is UVUIRCIJLPYFMF-IEFDFHFWSA-N. The full InChI is InChI=1S/C25H45FO2/c1-4-28-25(2,3)24(27)22-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-23-26/h11,13-14,16H,4-10,12,15,17-23H2,1-3H3/b13-11-,16-14-.
What are the key properties of (7Z,16Z)-2-ethoxy-22-fluoro-2-methyldocosa-7,16-dien-3-one?
(7Z,16Z)-2-ethoxy-22-fluoro-2-methyldocosa-7,16-dien-3-one has a molecular weight of 396.63 g/mol, XLogP of 7.91, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,16Z)-2-ethoxy-22-fluoro-2-methyldocosa-7,16-dien-3-one is sourced from PubChem (CID 146333640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).