(3E,5E,6Z)-5-(1,1-difluoro-3-methylpentan-2-ylidene)-4-methyldeca-3,6-diene;2,2-dimethoxypropane;(4-fluorophenyl)-(5-methyloxolan-2-yl)methanone;prop-1-ene

C37H59F3O4 — CID 145143760

IUPAC(3E,5E,6Z)-5-(1,1-difluoro-3-methylpentan-2-ylidene)-4-methyldeca-3,6-diene;2,2-dimethoxypropane;(4-fluorophenyl)-(5-methyloxolan-2-yl)methanone;prop-1-ene
SMILESC=CC.CC/C=C(C)/C(/C=C\CCC)=C(/C(F)F)C(C)CC.CC1CCC(C(=O)c2ccc(F)cc2)O1.COC(C)(C)OC
InChIInChI=1S/C17H28F2.C12H13FO2.C5H12O2.C3H6/c1-6-9-10-12-15(14(5)11-7-2)16(17(18)19)13(4)8-3;1-8-2-7-11(15-8)12(14)9-3-5-10(13)6-4-9;1-5(2,6-3)7-4;1-3-2/h10-13,17H,6-9H2,1-5H3;3-6,8,11H,2,7H2,1H3;1-4H3;3H,1H2,2H3/b12-10-,14-11+,16-15+;;;
InChIKeyXZPBPECVYYKURX-CIQVEHOUSA-N
MW624.87 g/mol
LogP11.09
Rot. Bonds12

About (3E,5E,6Z)-5-(1,1-difluoro-3-methylpentan-2-ylidene)-4-methyldeca-3,6-diene;2,2-dimethoxypropane;(4-fluorophenyl)-(5-methyloxolan-2-yl)methanone;prop-1-ene

(3E,5E,6Z)-5-(1,1-difluoro-3-methylpentan-2-ylidene)-4-methyldeca-3,6-diene;2,2-dimethoxypropane;(4-fluorophenyl)-(5-methyloxolan-2-yl)methanone;prop-1-ene (PubChem CID 145143760) has the molecular formula C37H59F3O4 and a molecular weight of 624.87 g/mol. Its IUPAC name is (3E,5E,6Z)-5-(1,1-difluoro-3-methylpentan-2-ylidene)-4-methyldeca-3,6-diene;2,2-dimethoxypropane;(4-fluorophenyl)-(5-methyloxolan-2-yl)methanone;prop-1-ene.

Molecular Properties

Compound Name(3E,5E,6Z)-5-(1,1-difluoro-3-methylpentan-2-ylidene)-4-methyldeca-3,6-diene;2,2-dimethoxypropane;(4-fluorophenyl)-(5-methyloxolan-2-yl)methanone;prop-1-ene
PubChem CID145143760
Molecular FormulaC37H59F3O4
Molecular Weight624.87 g/mol
Exact Mass624.44
IUPAC Name(3E,5E,6Z)-5-(1,1-difluoro-3-methylpentan-2-ylidene)-4-methyldeca-3,6-diene;2,2-dimethoxypropane;(4-fluorophenyl)-(5-methyloxolan-2-yl)methanone;prop-1-ene
SMILESC=CC.CC/C=C(C)/C(/C=C\CCC)=C(/C(F)F)C(C)CC.CC1CCC(C(=O)c2ccc(F)cc2)O1.COC(C)(C)OC
InChIInChI=1S/C17H28F2.C12H13FO2.C5H12O2.C3H6/c1-6-9-10-12-15(14(5)11-7-2)16(17(18)19)13(4)8-3;1-8-2-7-11(15-8)12(14)9-3-5-10(13)6-4-9;1-5(2,6-3)7-4;1-3-2/h10-13,17H,6-9H2,1-5H3;3-6,8,11H,2,7H2,1H3;1-4H3;3H,1H2,2H3/b12-10-,14-11+,16-15+;;;
InChIKeyXZPBPECVYYKURX-CIQVEHOUSA-N
XLogP11.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.87
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,6Z)-5-(1,1-difluoro-3-methylpentan-2-ylidene)-4-methyldeca-3,6-diene;2,2-dimethoxypropane;(4-fluorophenyl)-(5-methyloxolan-2-yl)methanone;prop-1-ene?
The IUPAC name of (3E,5E,6Z)-5-(1,1-difluoro-3-methylpentan-2-ylidene)-4-methyldeca-3,6-diene;2,2-dimethoxypropane;(4-fluorophenyl)-(5-methyloxolan-2-yl)methanone;prop-1-ene (CID 145143760) is (3E,5E,6Z)-5-(1,1-difluoro-3-methylpentan-2-ylidene)-4-methyldeca-3,6-diene;2,2-dimethoxypropane;(4-fluorophenyl)-(5-methyloxolan-2-yl)methanone;prop-1-ene.
What is the SMILES notation for (3E,5E,6Z)-5-(1,1-difluoro-3-methylpentan-2-ylidene)-4-methyldeca-3,6-diene;2,2-dimethoxypropane;(4-fluorophenyl)-(5-methyloxolan-2-yl)methanone;prop-1-ene?
The canonical SMILES for (3E,5E,6Z)-5-(1,1-difluoro-3-methylpentan-2-ylidene)-4-methyldeca-3,6-diene;2,2-dimethoxypropane;(4-fluorophenyl)-(5-methyloxolan-2-yl)methanone;prop-1-ene is C=CC.CC/C=C(C)/C(/C=C\CCC)=C(/C(F)F)C(C)CC.CC1CCC(C(=O)c2ccc(F)cc2)O1.COC(C)(C)OC.
What is the InChIKey of (3E,5E,6Z)-5-(1,1-difluoro-3-methylpentan-2-ylidene)-4-methyldeca-3,6-diene;2,2-dimethoxypropane;(4-fluorophenyl)-(5-methyloxolan-2-yl)methanone;prop-1-ene?
The InChIKey is XZPBPECVYYKURX-CIQVEHOUSA-N. The full InChI is InChI=1S/C17H28F2.C12H13FO2.C5H12O2.C3H6/c1-6-9-10-12-15(14(5)11-7-2)16(17(18)19)13(4)8-3;1-8-2-7-11(15-8)12(14)9-3-5-10(13)6-4-9;1-5(2,6-3)7-4;1-3-2/h10-13,17H,6-9H2,1-5H3;3-6,8,11H,2,7H2,1H3;1-4H3;3H,1H2,2H3/b12-10-,14-11+,16-15+;;;.
What are the key properties of (3E,5E,6Z)-5-(1,1-difluoro-3-methylpentan-2-ylidene)-4-methyldeca-3,6-diene;2,2-dimethoxypropane;(4-fluorophenyl)-(5-methyloxolan-2-yl)methanone;prop-1-ene?
(3E,5E,6Z)-5-(1,1-difluoro-3-methylpentan-2-ylidene)-4-methyldeca-3,6-diene;2,2-dimethoxypropane;(4-fluorophenyl)-(5-methyloxolan-2-yl)methanone;prop-1-ene has a molecular weight of 624.87 g/mol, XLogP of 11.09, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,6Z)-5-(1,1-difluoro-3-methylpentan-2-ylidene)-4-methyldeca-3,6-diene;2,2-dimethoxypropane;(4-fluorophenyl)-(5-methyloxolan-2-yl)methanone;prop-1-ene is sourced from PubChem (CID 145143760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).