(3E)-2-(7,7-difluoro-3,4-dimethylheptyl)-1,1-dimethyl-3-[(2Z)-2-(3-methylcyclohexylidene)ethylidene]cyclohexane;2,2-dimethylpropane

C31H56F2 — CID 145194532

IUPAC(3E)-2-(7,7-difluoro-3,4-dimethylheptyl)-1,1-dimethyl-3-[(2Z)-2-(3-methylcyclohexylidene)ethylidene]cyclohexane;2,2-dimethylpropane
SMILESCC(C)(C)C.CC1CCC/C(=C/C=C2\CCCC(C)(C)C2CCC(C)C(C)CCC(F)F)C1
InChIInChI=1S/C26H44F2.C5H12/c1-19-8-6-9-22(18-19)13-14-23-10-7-17-26(4,5)24(23)15-11-20(2)21(3)12-16-25(27)28;1-5(2,3)4/h13-14,19-21,24-25H,6-12,15-18H2,1-5H3;1-4H3/b22-13-,23-14+;
InChIKeyJZZMSFXCOJSWKM-GBGUYVQJSA-N
MW466.79 g/mol
LogP11.03
Rot. Bonds8

About (3E)-2-(7,7-difluoro-3,4-dimethylheptyl)-1,1-dimethyl-3-[(2Z)-2-(3-methylcyclohexylidene)ethylidene]cyclohexane;2,2-dimethylpropane

(3E)-2-(7,7-difluoro-3,4-dimethylheptyl)-1,1-dimethyl-3-[(2Z)-2-(3-methylcyclohexylidene)ethylidene]cyclohexane;2,2-dimethylpropane (PubChem CID 145194532) has the molecular formula C31H56F2 and a molecular weight of 466.79 g/mol. Its IUPAC name is (3E)-2-(7,7-difluoro-3,4-dimethylheptyl)-1,1-dimethyl-3-[(2Z)-2-(3-methylcyclohexylidene)ethylidene]cyclohexane;2,2-dimethylpropane.

Molecular Properties

Compound Name(3E)-2-(7,7-difluoro-3,4-dimethylheptyl)-1,1-dimethyl-3-[(2Z)-2-(3-methylcyclohexylidene)ethylidene]cyclohexane;2,2-dimethylpropane
PubChem CID145194532
Molecular FormulaC31H56F2
Molecular Weight466.79 g/mol
Exact Mass466.44
IUPAC Name(3E)-2-(7,7-difluoro-3,4-dimethylheptyl)-1,1-dimethyl-3-[(2Z)-2-(3-methylcyclohexylidene)ethylidene]cyclohexane;2,2-dimethylpropane
SMILESCC(C)(C)C.CC1CCC/C(=C/C=C2\CCCC(C)(C)C2CCC(C)C(C)CCC(F)F)C1
InChIInChI=1S/C26H44F2.C5H12/c1-19-8-6-9-22(18-19)13-14-23-10-7-17-26(4,5)24(23)15-11-20(2)21(3)12-16-25(27)28;1-5(2,3)4/h13-14,19-21,24-25H,6-12,15-18H2,1-5H3;1-4H3/b22-13-,23-14+;
InChIKeyJZZMSFXCOJSWKM-GBGUYVQJSA-N
XLogP11.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.79
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (3E)-2-(7,7-difluoro-3,4-dimethylheptyl)-1,1-dimethyl-3-[(2Z)-2-(3-methylcyclohexylidene)ethylidene]cyclohexane;2,2-dimethylpropane with MolForge

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Related Compounds

7-[(3E)-3-[(2Z)-2-(4-amino-3-methylcyclohexylidene)ethylidene]-2-ethyl-1-methylcyclohexyl]-2,6-dimethyloctan-2-ol
CID 142882349
5-ethyl-7a-methyl-4-[2-(3-methylcyclohexylidene)ethylidene]-1-propan-2-yl-2,3,3a,5,6,7-hexahydro-1H-indene
CID 91294530
(3-methylcyclohexylidene)methanamine
CID 67680642
6-[7a-methyl-4-[2-(3-methyl-5-pentan-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,3-dimethylheptan-2-ol
CID 91455412
(3Z)-3-[(2E)-2-(7a-methyl-1-propan-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene)ethylidene]cyclohexan-1-ol
CID 143431459
6-[(4E)-4-[(2Z)-2-(3,4-dimethylcyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 142108749
(1S,3Z)-3-[(2E)-2-[(7aR)-1-[(2R)-1-[4-(difluoromethyl)piperidin-1-yl]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 170046446
(1E)-1-butylidene-3-methylcyclohexane
CID 10606948
(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 87627665
(1S,3Z)-3-[(2E)-2-[(1R)-7a-methyl-1-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 170043888
(3Z)-3-[(2E)-2-[(1R)-1-[2-[3-(difluoromethoxy)azetidin-1-yl]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 170043272
(5Z)-5-[(2E)-2-[1-(5,5-difluoro-6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 145194531

Frequently Asked Questions

What is the IUPAC name of (3E)-2-(7,7-difluoro-3,4-dimethylheptyl)-1,1-dimethyl-3-[(2Z)-2-(3-methylcyclohexylidene)ethylidene]cyclohexane;2,2-dimethylpropane?
The IUPAC name of (3E)-2-(7,7-difluoro-3,4-dimethylheptyl)-1,1-dimethyl-3-[(2Z)-2-(3-methylcyclohexylidene)ethylidene]cyclohexane;2,2-dimethylpropane (CID 145194532) is (3E)-2-(7,7-difluoro-3,4-dimethylheptyl)-1,1-dimethyl-3-[(2Z)-2-(3-methylcyclohexylidene)ethylidene]cyclohexane;2,2-dimethylpropane.
What is the SMILES notation for (3E)-2-(7,7-difluoro-3,4-dimethylheptyl)-1,1-dimethyl-3-[(2Z)-2-(3-methylcyclohexylidene)ethylidene]cyclohexane;2,2-dimethylpropane?
The canonical SMILES for (3E)-2-(7,7-difluoro-3,4-dimethylheptyl)-1,1-dimethyl-3-[(2Z)-2-(3-methylcyclohexylidene)ethylidene]cyclohexane;2,2-dimethylpropane is CC(C)(C)C.CC1CCC/C(=C/C=C2\CCCC(C)(C)C2CCC(C)C(C)CCC(F)F)C1.
What is the InChIKey of (3E)-2-(7,7-difluoro-3,4-dimethylheptyl)-1,1-dimethyl-3-[(2Z)-2-(3-methylcyclohexylidene)ethylidene]cyclohexane;2,2-dimethylpropane?
The InChIKey is JZZMSFXCOJSWKM-GBGUYVQJSA-N. The full InChI is InChI=1S/C26H44F2.C5H12/c1-19-8-6-9-22(18-19)13-14-23-10-7-17-26(4,5)24(23)15-11-20(2)21(3)12-16-25(27)28;1-5(2,3)4/h13-14,19-21,24-25H,6-12,15-18H2,1-5H3;1-4H3/b22-13-,23-14+;.
What are the key properties of (3E)-2-(7,7-difluoro-3,4-dimethylheptyl)-1,1-dimethyl-3-[(2Z)-2-(3-methylcyclohexylidene)ethylidene]cyclohexane;2,2-dimethylpropane?
(3E)-2-(7,7-difluoro-3,4-dimethylheptyl)-1,1-dimethyl-3-[(2Z)-2-(3-methylcyclohexylidene)ethylidene]cyclohexane;2,2-dimethylpropane has a molecular weight of 466.79 g/mol, XLogP of 11.03, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-(7,7-difluoro-3,4-dimethylheptyl)-1,1-dimethyl-3-[(2Z)-2-(3-methylcyclohexylidene)ethylidene]cyclohexane;2,2-dimethylpropane is sourced from PubChem (CID 145194532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).