1-[(8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-(4-methylcyclohexen-1-yl)benzene

C28H36F4 — CID 143909067

IUPAC1-[(8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-(4-methylcyclohexen-1-yl)benzene
SMILESC=C(C)/C(F)=C(/F)C(=C)C(C)CCC(C)CCc1ccc(C2=CCC(C)CC2)c(F)c1F
InChIInChI=1S/C28H36F4/c1-17(2)25(29)26(30)21(6)20(5)11-7-18(3)10-14-23-15-16-24(28(32)27(23)31)22-12-8-19(4)9-13-22/h12,15-16,18-20H,1,6-11,13-14H2,2-5H3/b26-25-
InChIKeyJWQQGRHICIHBLJ-QPLCGJKRSA-N
MW448.59 g/mol
LogP9.44
Rot. Bonds10

About 1-[(8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-(4-methylcyclohexen-1-yl)benzene

1-[(8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-(4-methylcyclohexen-1-yl)benzene (PubChem CID 143909067) has the molecular formula C28H36F4 and a molecular weight of 448.59 g/mol. Its IUPAC name is 1-[(8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-(4-methylcyclohexen-1-yl)benzene.

Molecular Properties

Compound Name1-[(8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-(4-methylcyclohexen-1-yl)benzene
PubChem CID143909067
Molecular FormulaC28H36F4
Molecular Weight448.59 g/mol
Exact Mass448.28
IUPAC Name1-[(8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-(4-methylcyclohexen-1-yl)benzene
SMILESC=C(C)/C(F)=C(/F)C(=C)C(C)CCC(C)CCc1ccc(C2=CCC(C)CC2)c(F)c1F
InChIInChI=1S/C28H36F4/c1-17(2)25(29)26(30)21(6)20(5)11-7-18(3)10-14-23-15-16-24(28(32)27(23)31)22-12-8-19(4)9-13-22/h12,15-16,18-20H,1,6-11,13-14H2,2-5H3/b26-25-
InChIKeyJWQQGRHICIHBLJ-QPLCGJKRSA-N
XLogP9.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-(4-methylcyclohexen-1-yl)benzene?
The IUPAC name of 1-[(8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-(4-methylcyclohexen-1-yl)benzene (CID 143909067) is 1-[(8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-(4-methylcyclohexen-1-yl)benzene.
What is the SMILES notation for 1-[(8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-(4-methylcyclohexen-1-yl)benzene?
The canonical SMILES for 1-[(8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-(4-methylcyclohexen-1-yl)benzene is C=C(C)/C(F)=C(/F)C(=C)C(C)CCC(C)CCc1ccc(C2=CCC(C)CC2)c(F)c1F.
What is the InChIKey of 1-[(8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-(4-methylcyclohexen-1-yl)benzene?
The InChIKey is JWQQGRHICIHBLJ-QPLCGJKRSA-N. The full InChI is InChI=1S/C28H36F4/c1-17(2)25(29)26(30)21(6)20(5)11-7-18(3)10-14-23-15-16-24(28(32)27(23)31)22-12-8-19(4)9-13-22/h12,15-16,18-20H,1,6-11,13-14H2,2-5H3/b26-25-.
What are the key properties of 1-[(8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-(4-methylcyclohexen-1-yl)benzene?
1-[(8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-(4-methylcyclohexen-1-yl)benzene has a molecular weight of 448.59 g/mol, XLogP of 9.44, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8Z)-8,9-difluoro-3,6,10-trimethyl-7-methylideneundeca-8,10-dienyl]-2,3-difluoro-4-(4-methylcyclohexen-1-yl)benzene is sourced from PubChem (CID 143909067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).