(Z)-12-fluoro-2,2-dimethylnonadec-12-en-14-yn-3-one

C21H35FO — CID 101230328

IUPAC(Z)-12-fluoro-2,2-dimethylnonadec-12-en-14-yn-3-one
SMILESCCCCC#C/C=C(\F)CCCCCCCCC(=O)C(C)(C)C
InChIInChI=1S/C21H35FO/c1-5-6-7-10-13-16-19(22)17-14-11-8-9-12-15-18-20(23)21(2,3)4/h16H,5-9,11-12,14-15,17-18H2,1-4H3/b19-16-
InChIKeyFIZMTBFLNFVINI-MNDPQUGUSA-N
MW322.51 g/mol
LogP6.77
Rot. Bonds11

About (Z)-12-fluoro-2,2-dimethylnonadec-12-en-14-yn-3-one

(Z)-12-fluoro-2,2-dimethylnonadec-12-en-14-yn-3-one (PubChem CID 101230328) has the molecular formula C21H35FO and a molecular weight of 322.51 g/mol. Its IUPAC name is (Z)-12-fluoro-2,2-dimethylnonadec-12-en-14-yn-3-one.

Molecular Properties

Compound Name(Z)-12-fluoro-2,2-dimethylnonadec-12-en-14-yn-3-one
PubChem CID101230328
Molecular FormulaC21H35FO
Molecular Weight322.51 g/mol
Exact Mass322.27
IUPAC Name(Z)-12-fluoro-2,2-dimethylnonadec-12-en-14-yn-3-one
SMILESCCCCC#C/C=C(\F)CCCCCCCCC(=O)C(C)(C)C
InChIInChI=1S/C21H35FO/c1-5-6-7-10-13-16-19(22)17-14-11-8-9-12-15-18-20(23)21(2,3)4/h16H,5-9,11-12,14-15,17-18H2,1-4H3/b19-16-
InChIKeyFIZMTBFLNFVINI-MNDPQUGUSA-N
XLogP6.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.51
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (Z)-12-fluoro-2,2-dimethylnonadec-12-en-14-yn-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-(2,2-dimethylpropanoyl)non-2-en-4-ynenitrile
CID 166438409
2,2-dimethyloctadecan-3-one;hexadecanoic acid
CID 159228095
methyl (Z)-octadec-11-en-9,13-diynoate
CID 14921637
N-tert-butyl-11,11-dimethyl-10-oxododecanamide
CID 176809093
(Z)-7-butylsulfanylhexadec-7-en-9-yne
CID 102456334
N,7,7-trimethyl-6-oxooctanamide
CID 149454970
(Z)-3-methyldec-3-en-5-yne
CID 134977329
2-fluoro-2-methyldecan-3-one
CID 14645302
(Z)-5-butylsulfanyldodec-5-en-7-yne
CID 102456333
17,17-dimethyl-16-oxooctadecanoic acid
CID 139546409
2,2-dimethylnon-4-yn-3-one
CID 10773384
5,5-dimethyltridecan-6-one
CID 19931387

Frequently Asked Questions

What is the IUPAC name of (Z)-12-fluoro-2,2-dimethylnonadec-12-en-14-yn-3-one?
The IUPAC name of (Z)-12-fluoro-2,2-dimethylnonadec-12-en-14-yn-3-one (CID 101230328) is (Z)-12-fluoro-2,2-dimethylnonadec-12-en-14-yn-3-one.
What is the SMILES notation for (Z)-12-fluoro-2,2-dimethylnonadec-12-en-14-yn-3-one?
The canonical SMILES for (Z)-12-fluoro-2,2-dimethylnonadec-12-en-14-yn-3-one is CCCCC#C/C=C(\F)CCCCCCCCC(=O)C(C)(C)C.
What is the InChIKey of (Z)-12-fluoro-2,2-dimethylnonadec-12-en-14-yn-3-one?
The InChIKey is FIZMTBFLNFVINI-MNDPQUGUSA-N. The full InChI is InChI=1S/C21H35FO/c1-5-6-7-10-13-16-19(22)17-14-11-8-9-12-15-18-20(23)21(2,3)4/h16H,5-9,11-12,14-15,17-18H2,1-4H3/b19-16-.
What are the key properties of (Z)-12-fluoro-2,2-dimethylnonadec-12-en-14-yn-3-one?
(Z)-12-fluoro-2,2-dimethylnonadec-12-en-14-yn-3-one has a molecular weight of 322.51 g/mol, XLogP of 6.77, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-12-fluoro-2,2-dimethylnonadec-12-en-14-yn-3-one is sourced from PubChem (CID 101230328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).