3-[(3Z,5E,7Z,9Z)-9-(4-ethenylcyclohexyl)-7,8-difluoro-6-methylidene-5-prop-2-enylideneundeca-3,7,9-trienoxy]-1-fluoro-6-methoxycyclohexene

C30H39F3O2 — CID 88953670

IUPAC3-[(3Z,5E,7Z,9Z)-9-(4-ethenylcyclohexyl)-7,8-difluoro-6-methylidene-5-prop-2-enylideneundeca-3,7,9-trienoxy]-1-fluoro-6-methoxycyclohexene
SMILESC=C/C=C(\C=C/CCOC1C=C(F)C(OC)CC1)C(=C)/C(F)=C(F)\C(=C/C)C1CCC(C=C)CC1
InChIInChI=1S/C30H39F3O2/c1-6-11-23(12-9-10-19-35-25-17-18-28(34-5)27(31)20-25)21(4)29(32)30(33)26(8-3)24-15-13-22(7-2)14-16-24/h6-9,11-12,20,22,24-25,28H,1-2,4,10,13-19H2,3,5H3/b12-9-,23-11+,26-8-,30-29-
InChIKeyVIPYHPGSVXEVOG-OBLIZEOLSA-N
MW488.63 g/mol
LogP8.74
Rot. Bonds12

About 3-[(3Z,5E,7Z,9Z)-9-(4-ethenylcyclohexyl)-7,8-difluoro-6-methylidene-5-prop-2-enylideneundeca-3,7,9-trienoxy]-1-fluoro-6-methoxycyclohexene

3-[(3Z,5E,7Z,9Z)-9-(4-ethenylcyclohexyl)-7,8-difluoro-6-methylidene-5-prop-2-enylideneundeca-3,7,9-trienoxy]-1-fluoro-6-methoxycyclohexene (PubChem CID 88953670) has the molecular formula C30H39F3O2 and a molecular weight of 488.63 g/mol. Its IUPAC name is 3-[(3Z,5E,7Z,9Z)-9-(4-ethenylcyclohexyl)-7,8-difluoro-6-methylidene-5-prop-2-enylideneundeca-3,7,9-trienoxy]-1-fluoro-6-methoxycyclohexene.

Molecular Properties

Compound Name3-[(3Z,5E,7Z,9Z)-9-(4-ethenylcyclohexyl)-7,8-difluoro-6-methylidene-5-prop-2-enylideneundeca-3,7,9-trienoxy]-1-fluoro-6-methoxycyclohexene
PubChem CID88953670
Molecular FormulaC30H39F3O2
Molecular Weight488.63 g/mol
Exact Mass488.29
IUPAC Name3-[(3Z,5E,7Z,9Z)-9-(4-ethenylcyclohexyl)-7,8-difluoro-6-methylidene-5-prop-2-enylideneundeca-3,7,9-trienoxy]-1-fluoro-6-methoxycyclohexene
SMILESC=C/C=C(\C=C/CCOC1C=C(F)C(OC)CC1)C(=C)/C(F)=C(F)\C(=C/C)C1CCC(C=C)CC1
InChIInChI=1S/C30H39F3O2/c1-6-11-23(12-9-10-19-35-25-17-18-28(34-5)27(31)20-25)21(4)29(32)30(33)26(8-3)24-15-13-22(7-2)14-16-24/h6-9,11-12,20,22,24-25,28H,1-2,4,10,13-19H2,3,5H3/b12-9-,23-11+,26-8-,30-29-
InChIKeyVIPYHPGSVXEVOG-OBLIZEOLSA-N
XLogP8.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3-[(3Z,5E,7Z,9Z)-9-(4-ethenylcyclohexyl)-7,8-difluoro-6-methylidene-5-prop-2-enylideneundeca-3,7,9-trienoxy]-1-fluoro-6-methoxycyclohexene?
The IUPAC name of 3-[(3Z,5E,7Z,9Z)-9-(4-ethenylcyclohexyl)-7,8-difluoro-6-methylidene-5-prop-2-enylideneundeca-3,7,9-trienoxy]-1-fluoro-6-methoxycyclohexene (CID 88953670) is 3-[(3Z,5E,7Z,9Z)-9-(4-ethenylcyclohexyl)-7,8-difluoro-6-methylidene-5-prop-2-enylideneundeca-3,7,9-trienoxy]-1-fluoro-6-methoxycyclohexene.
What is the SMILES notation for 3-[(3Z,5E,7Z,9Z)-9-(4-ethenylcyclohexyl)-7,8-difluoro-6-methylidene-5-prop-2-enylideneundeca-3,7,9-trienoxy]-1-fluoro-6-methoxycyclohexene?
The canonical SMILES for 3-[(3Z,5E,7Z,9Z)-9-(4-ethenylcyclohexyl)-7,8-difluoro-6-methylidene-5-prop-2-enylideneundeca-3,7,9-trienoxy]-1-fluoro-6-methoxycyclohexene is C=C/C=C(\C=C/CCOC1C=C(F)C(OC)CC1)C(=C)/C(F)=C(F)\C(=C/C)C1CCC(C=C)CC1.
What is the InChIKey of 3-[(3Z,5E,7Z,9Z)-9-(4-ethenylcyclohexyl)-7,8-difluoro-6-methylidene-5-prop-2-enylideneundeca-3,7,9-trienoxy]-1-fluoro-6-methoxycyclohexene?
The InChIKey is VIPYHPGSVXEVOG-OBLIZEOLSA-N. The full InChI is InChI=1S/C30H39F3O2/c1-6-11-23(12-9-10-19-35-25-17-18-28(34-5)27(31)20-25)21(4)29(32)30(33)26(8-3)24-15-13-22(7-2)14-16-24/h6-9,11-12,20,22,24-25,28H,1-2,4,10,13-19H2,3,5H3/b12-9-,23-11+,26-8-,30-29-.
What are the key properties of 3-[(3Z,5E,7Z,9Z)-9-(4-ethenylcyclohexyl)-7,8-difluoro-6-methylidene-5-prop-2-enylideneundeca-3,7,9-trienoxy]-1-fluoro-6-methoxycyclohexene?
3-[(3Z,5E,7Z,9Z)-9-(4-ethenylcyclohexyl)-7,8-difluoro-6-methylidene-5-prop-2-enylideneundeca-3,7,9-trienoxy]-1-fluoro-6-methoxycyclohexene has a molecular weight of 488.63 g/mol, XLogP of 8.74, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z,5E,7Z,9Z)-9-(4-ethenylcyclohexyl)-7,8-difluoro-6-methylidene-5-prop-2-enylideneundeca-3,7,9-trienoxy]-1-fluoro-6-methoxycyclohexene is sourced from PubChem (CID 88953670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).