(E)-14-fluoro-6-methylhexadec-6-en-8-yne

C17H29F — CID 178162842

IUPAC(E)-14-fluoro-6-methylhexadec-6-en-8-yne
SMILESCCCCC/C(C)=C/C#CCCCCC(F)CC
InChIInChI=1S/C17H29F/c1-4-6-10-13-16(3)14-11-8-7-9-12-15-17(18)5-2/h14,17H,4-7,9-10,12-13,15H2,1-3H3/b16-14+
InChIKeyYVQKTWCPFXZFLH-JQIJEIRASA-N
MW252.42 g/mol
LogP5.82
Rot. Bonds9

About (E)-14-fluoro-6-methylhexadec-6-en-8-yne

(E)-14-fluoro-6-methylhexadec-6-en-8-yne (PubChem CID 178162842) has the molecular formula C17H29F and a molecular weight of 252.42 g/mol. Its IUPAC name is (E)-14-fluoro-6-methylhexadec-6-en-8-yne.

Molecular Properties

Compound Name(E)-14-fluoro-6-methylhexadec-6-en-8-yne
PubChem CID178162842
Molecular FormulaC17H29F
Molecular Weight252.42 g/mol
Exact Mass252.23
IUPAC Name(E)-14-fluoro-6-methylhexadec-6-en-8-yne
SMILESCCCCC/C(C)=C/C#CCCCCC(F)CC
InChIInChI=1S/C17H29F/c1-4-6-10-13-16(3)14-11-8-7-9-12-15-17(18)5-2/h14,17H,4-7,9-10,12-13,15H2,1-3H3/b16-14+
InChIKeyYVQKTWCPFXZFLH-JQIJEIRASA-N
XLogP5.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.42
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-14-fluoro-6-methylhexadec-6-en-8-yne?
The IUPAC name of (E)-14-fluoro-6-methylhexadec-6-en-8-yne (CID 178162842) is (E)-14-fluoro-6-methylhexadec-6-en-8-yne.
What is the SMILES notation for (E)-14-fluoro-6-methylhexadec-6-en-8-yne?
The canonical SMILES for (E)-14-fluoro-6-methylhexadec-6-en-8-yne is CCCCC/C(C)=C/C#CCCCCC(F)CC.
What is the InChIKey of (E)-14-fluoro-6-methylhexadec-6-en-8-yne?
The InChIKey is YVQKTWCPFXZFLH-JQIJEIRASA-N. The full InChI is InChI=1S/C17H29F/c1-4-6-10-13-16(3)14-11-8-7-9-12-15-17(18)5-2/h14,17H,4-7,9-10,12-13,15H2,1-3H3/b16-14+.
What are the key properties of (E)-14-fluoro-6-methylhexadec-6-en-8-yne?
(E)-14-fluoro-6-methylhexadec-6-en-8-yne has a molecular weight of 252.42 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-14-fluoro-6-methylhexadec-6-en-8-yne is sourced from PubChem (CID 178162842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).