(3Z)-7-(1-fluoroethylidene)-3-(1-methoxypropylidene)-6,10-dimethylundeca-4,8,10-trien-2-one

C19H27FO2 — CID 91244645

IUPAC(3Z)-7-(1-fluoroethylidene)-3-(1-methoxypropylidene)-6,10-dimethylundeca-4,8,10-trien-2-one
SMILESC=C(C)C=CC(=C(C)F)C(C)C=C/C(C(C)=O)=C(\CC)OC
InChIInChI=1S/C19H27FO2/c1-8-19(22-7)18(16(6)21)12-10-14(4)17(15(5)20)11-9-13(2)3/h9-12,14H,2,8H2,1,3-7H3/b11-9?,12-10?,17-15?,19-18-
InChIKeyOBWATJFPGMMNIR-PLGKNVOKSA-N
MW306.42 g/mol
LogP5.45
Rot. Bonds8

About (3Z)-7-(1-fluoroethylidene)-3-(1-methoxypropylidene)-6,10-dimethylundeca-4,8,10-trien-2-one

(3Z)-7-(1-fluoroethylidene)-3-(1-methoxypropylidene)-6,10-dimethylundeca-4,8,10-trien-2-one (PubChem CID 91244645) has the molecular formula C19H27FO2 and a molecular weight of 306.42 g/mol. Its IUPAC name is (3Z)-7-(1-fluoroethylidene)-3-(1-methoxypropylidene)-6,10-dimethylundeca-4,8,10-trien-2-one.

Molecular Properties

Compound Name(3Z)-7-(1-fluoroethylidene)-3-(1-methoxypropylidene)-6,10-dimethylundeca-4,8,10-trien-2-one
PubChem CID91244645
Molecular FormulaC19H27FO2
Molecular Weight306.42 g/mol
Exact Mass306.20
IUPAC Name(3Z)-7-(1-fluoroethylidene)-3-(1-methoxypropylidene)-6,10-dimethylundeca-4,8,10-trien-2-one
SMILESC=C(C)C=CC(=C(C)F)C(C)C=C/C(C(C)=O)=C(\CC)OC
InChIInChI=1S/C19H27FO2/c1-8-19(22-7)18(16(6)21)12-10-14(4)17(15(5)20)11-9-13(2)3/h9-12,14H,2,8H2,1,3-7H3/b11-9?,12-10?,17-15?,19-18-
InChIKeyOBWATJFPGMMNIR-PLGKNVOKSA-N
XLogP5.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.42
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-7-(1-fluoroethylidene)-3-(1-methoxypropylidene)-6,10-dimethylundeca-4,8,10-trien-2-one?
The IUPAC name of (3Z)-7-(1-fluoroethylidene)-3-(1-methoxypropylidene)-6,10-dimethylundeca-4,8,10-trien-2-one (CID 91244645) is (3Z)-7-(1-fluoroethylidene)-3-(1-methoxypropylidene)-6,10-dimethylundeca-4,8,10-trien-2-one.
What is the SMILES notation for (3Z)-7-(1-fluoroethylidene)-3-(1-methoxypropylidene)-6,10-dimethylundeca-4,8,10-trien-2-one?
The canonical SMILES for (3Z)-7-(1-fluoroethylidene)-3-(1-methoxypropylidene)-6,10-dimethylundeca-4,8,10-trien-2-one is C=C(C)C=CC(=C(C)F)C(C)C=C/C(C(C)=O)=C(\CC)OC.
What is the InChIKey of (3Z)-7-(1-fluoroethylidene)-3-(1-methoxypropylidene)-6,10-dimethylundeca-4,8,10-trien-2-one?
The InChIKey is OBWATJFPGMMNIR-PLGKNVOKSA-N. The full InChI is InChI=1S/C19H27FO2/c1-8-19(22-7)18(16(6)21)12-10-14(4)17(15(5)20)11-9-13(2)3/h9-12,14H,2,8H2,1,3-7H3/b11-9?,12-10?,17-15?,19-18-.
What are the key properties of (3Z)-7-(1-fluoroethylidene)-3-(1-methoxypropylidene)-6,10-dimethylundeca-4,8,10-trien-2-one?
(3Z)-7-(1-fluoroethylidene)-3-(1-methoxypropylidene)-6,10-dimethylundeca-4,8,10-trien-2-one has a molecular weight of 306.42 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-7-(1-fluoroethylidene)-3-(1-methoxypropylidene)-6,10-dimethylundeca-4,8,10-trien-2-one is sourced from PubChem (CID 91244645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).