(E)-3-fluoro-4,9-dimethyl-5,8-dimethylidene-4-prop-2-ynyldec-2-ene

C17H25F — CID 138480385

IUPAC(E)-3-fluoro-4,9-dimethyl-5,8-dimethylidene-4-prop-2-ynyldec-2-ene
SMILESC#CCC(C)(C(=C)CCC(=C)C(C)C)/C(F)=C\C
InChIInChI=1S/C17H25F/c1-8-12-17(7,16(18)9-2)15(6)11-10-14(5)13(3)4/h1,9,13H,5-6,10-12H2,2-4,7H3/b16-9+
InChIKeyXUWFMWQBCKQVDW-CXUHLZMHSA-N
MW248.38 g/mol
LogP5.44
Rot. Bonds7

About (E)-3-fluoro-4,9-dimethyl-5,8-dimethylidene-4-prop-2-ynyldec-2-ene

(E)-3-fluoro-4,9-dimethyl-5,8-dimethylidene-4-prop-2-ynyldec-2-ene (PubChem CID 138480385) has the molecular formula C17H25F and a molecular weight of 248.38 g/mol. Its IUPAC name is (E)-3-fluoro-4,9-dimethyl-5,8-dimethylidene-4-prop-2-ynyldec-2-ene.

Molecular Properties

Compound Name(E)-3-fluoro-4,9-dimethyl-5,8-dimethylidene-4-prop-2-ynyldec-2-ene
PubChem CID138480385
Molecular FormulaC17H25F
Molecular Weight248.38 g/mol
Exact Mass248.19
IUPAC Name(E)-3-fluoro-4,9-dimethyl-5,8-dimethylidene-4-prop-2-ynyldec-2-ene
SMILESC#CCC(C)(C(=C)CCC(=C)C(C)C)/C(F)=C\C
InChIInChI=1S/C17H25F/c1-8-12-17(7,16(18)9-2)15(6)11-10-14(5)13(3)4/h1,9,13H,5-6,10-12H2,2-4,7H3/b16-9+
InChIKeyXUWFMWQBCKQVDW-CXUHLZMHSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.38
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-4,9-dimethyl-5,8-dimethylidene-4-prop-2-ynyldec-2-ene?
The IUPAC name of (E)-3-fluoro-4,9-dimethyl-5,8-dimethylidene-4-prop-2-ynyldec-2-ene (CID 138480385) is (E)-3-fluoro-4,9-dimethyl-5,8-dimethylidene-4-prop-2-ynyldec-2-ene.
What is the SMILES notation for (E)-3-fluoro-4,9-dimethyl-5,8-dimethylidene-4-prop-2-ynyldec-2-ene?
The canonical SMILES for (E)-3-fluoro-4,9-dimethyl-5,8-dimethylidene-4-prop-2-ynyldec-2-ene is C#CCC(C)(C(=C)CCC(=C)C(C)C)/C(F)=C\C.
What is the InChIKey of (E)-3-fluoro-4,9-dimethyl-5,8-dimethylidene-4-prop-2-ynyldec-2-ene?
The InChIKey is XUWFMWQBCKQVDW-CXUHLZMHSA-N. The full InChI is InChI=1S/C17H25F/c1-8-12-17(7,16(18)9-2)15(6)11-10-14(5)13(3)4/h1,9,13H,5-6,10-12H2,2-4,7H3/b16-9+.
What are the key properties of (E)-3-fluoro-4,9-dimethyl-5,8-dimethylidene-4-prop-2-ynyldec-2-ene?
(E)-3-fluoro-4,9-dimethyl-5,8-dimethylidene-4-prop-2-ynyldec-2-ene has a molecular weight of 248.38 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-4,9-dimethyl-5,8-dimethylidene-4-prop-2-ynyldec-2-ene is sourced from PubChem (CID 138480385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).