1-(difluoromethoxy)-2,5-dimethyl-5-(4,7,8,8,12-pentamethyltridecyl)cyclohexa-1,3-diene

C27H48F2O — CID 141183951

IUPAC1-(difluoromethoxy)-2,5-dimethyl-5-(4,7,8,8,12-pentamethyltridecyl)cyclohexa-1,3-diene
SMILESCC1=C(OC(F)F)CC(C)(CCCC(C)CCC(C)C(C)(C)CCCC(C)C)C=C1
InChIInChI=1S/C27H48F2O/c1-20(2)11-9-16-26(6,7)23(5)14-13-21(3)12-10-17-27(8)18-15-22(4)24(19-27)30-25(28)29/h15,18,20-21,23,25H,9-14,16-17,19H2,1-8H3
InChIKeyZYPWDIZTRGCUDU-UHFFFAOYSA-N
MW426.68 g/mol
LogP9.54
Rot. Bonds14

About 1-(difluoromethoxy)-2,5-dimethyl-5-(4,7,8,8,12-pentamethyltridecyl)cyclohexa-1,3-diene

1-(difluoromethoxy)-2,5-dimethyl-5-(4,7,8,8,12-pentamethyltridecyl)cyclohexa-1,3-diene (PubChem CID 141183951) has the molecular formula C27H48F2O and a molecular weight of 426.68 g/mol. Its IUPAC name is 1-(difluoromethoxy)-2,5-dimethyl-5-(4,7,8,8,12-pentamethyltridecyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(difluoromethoxy)-2,5-dimethyl-5-(4,7,8,8,12-pentamethyltridecyl)cyclohexa-1,3-diene
PubChem CID141183951
Molecular FormulaC27H48F2O
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Name1-(difluoromethoxy)-2,5-dimethyl-5-(4,7,8,8,12-pentamethyltridecyl)cyclohexa-1,3-diene
SMILESCC1=C(OC(F)F)CC(C)(CCCC(C)CCC(C)C(C)(C)CCCC(C)C)C=C1
InChIInChI=1S/C27H48F2O/c1-20(2)11-9-16-26(6,7)23(5)14-13-21(3)12-10-17-27(8)18-15-22(4)24(19-27)30-25(28)29/h15,18,20-21,23,25H,9-14,16-17,19H2,1-8H3
InChIKeyZYPWDIZTRGCUDU-UHFFFAOYSA-N
XLogP9.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-2,5-dimethyl-5-(4,7,8,8,12-pentamethyltridecyl)cyclohexa-1,3-diene?
The IUPAC name of 1-(difluoromethoxy)-2,5-dimethyl-5-(4,7,8,8,12-pentamethyltridecyl)cyclohexa-1,3-diene (CID 141183951) is 1-(difluoromethoxy)-2,5-dimethyl-5-(4,7,8,8,12-pentamethyltridecyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-(difluoromethoxy)-2,5-dimethyl-5-(4,7,8,8,12-pentamethyltridecyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-(difluoromethoxy)-2,5-dimethyl-5-(4,7,8,8,12-pentamethyltridecyl)cyclohexa-1,3-diene is CC1=C(OC(F)F)CC(C)(CCCC(C)CCC(C)C(C)(C)CCCC(C)C)C=C1.
What is the InChIKey of 1-(difluoromethoxy)-2,5-dimethyl-5-(4,7,8,8,12-pentamethyltridecyl)cyclohexa-1,3-diene?
The InChIKey is ZYPWDIZTRGCUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48F2O/c1-20(2)11-9-16-26(6,7)23(5)14-13-21(3)12-10-17-27(8)18-15-22(4)24(19-27)30-25(28)29/h15,18,20-21,23,25H,9-14,16-17,19H2,1-8H3.
What are the key properties of 1-(difluoromethoxy)-2,5-dimethyl-5-(4,7,8,8,12-pentamethyltridecyl)cyclohexa-1,3-diene?
1-(difluoromethoxy)-2,5-dimethyl-5-(4,7,8,8,12-pentamethyltridecyl)cyclohexa-1,3-diene has a molecular weight of 426.68 g/mol, XLogP of 9.54, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-2,5-dimethyl-5-(4,7,8,8,12-pentamethyltridecyl)cyclohexa-1,3-diene is sourced from PubChem (CID 141183951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).