1-[[2,4-dimethyl-1-[(3Z,7E)-9-methyldodeca-3,7-dien-4-yl]cyclobutyl]methyl]-4,4-difluoro-2-propylcyclopentene

C28H46F2 — CID 130453496

IUPAC1-[[2,4-dimethyl-1-[(3Z,7E)-9-methyldodeca-3,7-dien-4-yl]cyclobutyl]methyl]-4,4-difluoro-2-propylcyclopentene
SMILESCC/C=C(/CC/C=C/C(C)CCC)C1(CC2=C(CCC)CC(F)(F)C2)C(C)CC1C
InChIInChI=1S/C28H46F2/c1-7-12-21(4)15-10-11-16-26(14-9-3)28(22(5)17-23(28)6)20-25-19-27(29,30)18-24(25)13-8-2/h10,14-15,21-23H,7-9,11-13,16-20H2,1-6H3/b15-10+,26-14-
InChIKeyVLUJDEYAQRNRDN-IOSJCHSHSA-N
MW420.67 g/mol
LogP9.67
Rot. Bonds12

About 1-[[2,4-dimethyl-1-[(3Z,7E)-9-methyldodeca-3,7-dien-4-yl]cyclobutyl]methyl]-4,4-difluoro-2-propylcyclopentene

1-[[2,4-dimethyl-1-[(3Z,7E)-9-methyldodeca-3,7-dien-4-yl]cyclobutyl]methyl]-4,4-difluoro-2-propylcyclopentene (PubChem CID 130453496) has the molecular formula C28H46F2 and a molecular weight of 420.67 g/mol. Its IUPAC name is 1-[[2,4-dimethyl-1-[(3Z,7E)-9-methyldodeca-3,7-dien-4-yl]cyclobutyl]methyl]-4,4-difluoro-2-propylcyclopentene.

Molecular Properties

Compound Name1-[[2,4-dimethyl-1-[(3Z,7E)-9-methyldodeca-3,7-dien-4-yl]cyclobutyl]methyl]-4,4-difluoro-2-propylcyclopentene
PubChem CID130453496
Molecular FormulaC28H46F2
Molecular Weight420.67 g/mol
Exact Mass420.36
IUPAC Name1-[[2,4-dimethyl-1-[(3Z,7E)-9-methyldodeca-3,7-dien-4-yl]cyclobutyl]methyl]-4,4-difluoro-2-propylcyclopentene
SMILESCC/C=C(/CC/C=C/C(C)CCC)C1(CC2=C(CCC)CC(F)(F)C2)C(C)CC1C
InChIInChI=1S/C28H46F2/c1-7-12-21(4)15-10-11-16-26(14-9-3)28(22(5)17-23(28)6)20-25-19-27(29,30)18-24(25)13-8-2/h10,14-15,21-23H,7-9,11-13,16-20H2,1-6H3/b15-10+,26-14-
InChIKeyVLUJDEYAQRNRDN-IOSJCHSHSA-N
XLogP9.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.67
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,4-dimethyl-1-[(3Z,7E)-9-methyldodeca-3,7-dien-4-yl]cyclobutyl]methyl]-4,4-difluoro-2-propylcyclopentene?
The IUPAC name of 1-[[2,4-dimethyl-1-[(3Z,7E)-9-methyldodeca-3,7-dien-4-yl]cyclobutyl]methyl]-4,4-difluoro-2-propylcyclopentene (CID 130453496) is 1-[[2,4-dimethyl-1-[(3Z,7E)-9-methyldodeca-3,7-dien-4-yl]cyclobutyl]methyl]-4,4-difluoro-2-propylcyclopentene.
What is the SMILES notation for 1-[[2,4-dimethyl-1-[(3Z,7E)-9-methyldodeca-3,7-dien-4-yl]cyclobutyl]methyl]-4,4-difluoro-2-propylcyclopentene?
The canonical SMILES for 1-[[2,4-dimethyl-1-[(3Z,7E)-9-methyldodeca-3,7-dien-4-yl]cyclobutyl]methyl]-4,4-difluoro-2-propylcyclopentene is CC/C=C(/CC/C=C/C(C)CCC)C1(CC2=C(CCC)CC(F)(F)C2)C(C)CC1C.
What is the InChIKey of 1-[[2,4-dimethyl-1-[(3Z,7E)-9-methyldodeca-3,7-dien-4-yl]cyclobutyl]methyl]-4,4-difluoro-2-propylcyclopentene?
The InChIKey is VLUJDEYAQRNRDN-IOSJCHSHSA-N. The full InChI is InChI=1S/C28H46F2/c1-7-12-21(4)15-10-11-16-26(14-9-3)28(22(5)17-23(28)6)20-25-19-27(29,30)18-24(25)13-8-2/h10,14-15,21-23H,7-9,11-13,16-20H2,1-6H3/b15-10+,26-14-.
What are the key properties of 1-[[2,4-dimethyl-1-[(3Z,7E)-9-methyldodeca-3,7-dien-4-yl]cyclobutyl]methyl]-4,4-difluoro-2-propylcyclopentene?
1-[[2,4-dimethyl-1-[(3Z,7E)-9-methyldodeca-3,7-dien-4-yl]cyclobutyl]methyl]-4,4-difluoro-2-propylcyclopentene has a molecular weight of 420.67 g/mol, XLogP of 9.67, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,4-dimethyl-1-[(3Z,7E)-9-methyldodeca-3,7-dien-4-yl]cyclobutyl]methyl]-4,4-difluoro-2-propylcyclopentene is sourced from PubChem (CID 130453496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).