1-[6-(2,3-dimethylcyclobutyl)-4-methylhexyl]-3-(6,10-dimethylundecan-2-yl)bicyclo[4.1.0]heptane

C33H62 — CID 91461255

IUPAC1-[6-(2,3-dimethylcyclobutyl)-4-methylhexyl]-3-(6,10-dimethylundecan-2-yl)bicyclo[4.1.0]heptane
SMILESCC(C)CCCC(C)CCCC(C)C1CCC2CC2(CCCC(C)CCC2CC(C)C2C)C1
InChIInChI=1S/C33H62/c1-24(2)11-8-12-25(3)13-9-15-27(5)31-18-19-32-23-33(32,22-31)20-10-14-26(4)16-17-30-21-28(6)29(30)7/h24-32H,8-23H2,1-7H3
InChIKeyKNSLSZLWWQGBIK-UHFFFAOYSA-N
MW458.86 g/mol
LogP10.94
Rot. Bonds16

About 1-[6-(2,3-dimethylcyclobutyl)-4-methylhexyl]-3-(6,10-dimethylundecan-2-yl)bicyclo[4.1.0]heptane

1-[6-(2,3-dimethylcyclobutyl)-4-methylhexyl]-3-(6,10-dimethylundecan-2-yl)bicyclo[4.1.0]heptane (PubChem CID 91461255) has the molecular formula C33H62 and a molecular weight of 458.86 g/mol. Its IUPAC name is 1-[6-(2,3-dimethylcyclobutyl)-4-methylhexyl]-3-(6,10-dimethylundecan-2-yl)bicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-[6-(2,3-dimethylcyclobutyl)-4-methylhexyl]-3-(6,10-dimethylundecan-2-yl)bicyclo[4.1.0]heptane
PubChem CID91461255
Molecular FormulaC33H62
Molecular Weight458.86 g/mol
Exact Mass458.49
IUPAC Name1-[6-(2,3-dimethylcyclobutyl)-4-methylhexyl]-3-(6,10-dimethylundecan-2-yl)bicyclo[4.1.0]heptane
SMILESCC(C)CCCC(C)CCCC(C)C1CCC2CC2(CCCC(C)CCC2CC(C)C2C)C1
InChIInChI=1S/C33H62/c1-24(2)11-8-12-25(3)13-9-15-27(5)31-18-19-32-23-33(32,22-31)20-10-14-26(4)16-17-30-21-28(6)29(30)7/h24-32H,8-23H2,1-7H3
InChIKeyKNSLSZLWWQGBIK-UHFFFAOYSA-N
XLogP10.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.86
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-[6-(2,3-dimethylcyclobutyl)-4-methylhexyl]-3-(6,10-dimethylundecan-2-yl)bicyclo[4.1.0]heptane with MolForge

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Related Compounds

(1S,2R,4S,6R)-2,7,7-trimethyltricyclo[4.1.1.02,4]octane
CID 13468514
2,7,7-Trimethyltricyclo[4.1.1.02,4]octane
CID 13468513
3,4,7,7-Tetramethylbicyclo[4.1.0]heptane
CID 14029513
8,8,13,13-Tetramethyltetraspiro[2.0.34.1.39.1.314.03]heptadecane
CID 101708951
4,7,7-Trimethyltricyclo[4.1.1.02,4]octane
CID 129762166
(1S,2R,3S,6R)-2,3,7,7-tetramethylbicyclo[4.1.0]heptane
CID 135044861
(3R,4R)-3,4,7,7-tetramethylbicyclo[4.1.0]heptane
CID 138967049
(1R,2R,4R,6R)-7,7-dimethyltricyclo[4.1.1.02,4]octane
CID 21678861
7,7-Dimethyltricyclo[4.1.1.02,4]octane
CID 73823381
1-Methyl-4-propan-2-ylbicyclo[4.1.0]heptane
CID 15579949
4-Ethyl-1-propan-2-ylbicyclo[4.1.0]heptane
CID 18387148
2,3,7,7-Tetramethyl-2-(2,3,3-trimethylbutan-2-yl)bicyclo[4.1.0]heptane
CID 20645142

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,3-dimethylcyclobutyl)-4-methylhexyl]-3-(6,10-dimethylundecan-2-yl)bicyclo[4.1.0]heptane?
The IUPAC name of 1-[6-(2,3-dimethylcyclobutyl)-4-methylhexyl]-3-(6,10-dimethylundecan-2-yl)bicyclo[4.1.0]heptane (CID 91461255) is 1-[6-(2,3-dimethylcyclobutyl)-4-methylhexyl]-3-(6,10-dimethylundecan-2-yl)bicyclo[4.1.0]heptane.
What is the SMILES notation for 1-[6-(2,3-dimethylcyclobutyl)-4-methylhexyl]-3-(6,10-dimethylundecan-2-yl)bicyclo[4.1.0]heptane?
The canonical SMILES for 1-[6-(2,3-dimethylcyclobutyl)-4-methylhexyl]-3-(6,10-dimethylundecan-2-yl)bicyclo[4.1.0]heptane is CC(C)CCCC(C)CCCC(C)C1CCC2CC2(CCCC(C)CCC2CC(C)C2C)C1.
What is the InChIKey of 1-[6-(2,3-dimethylcyclobutyl)-4-methylhexyl]-3-(6,10-dimethylundecan-2-yl)bicyclo[4.1.0]heptane?
The InChIKey is KNSLSZLWWQGBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62/c1-24(2)11-8-12-25(3)13-9-15-27(5)31-18-19-32-23-33(32,22-31)20-10-14-26(4)16-17-30-21-28(6)29(30)7/h24-32H,8-23H2,1-7H3.
What are the key properties of 1-[6-(2,3-dimethylcyclobutyl)-4-methylhexyl]-3-(6,10-dimethylundecan-2-yl)bicyclo[4.1.0]heptane?
1-[6-(2,3-dimethylcyclobutyl)-4-methylhexyl]-3-(6,10-dimethylundecan-2-yl)bicyclo[4.1.0]heptane has a molecular weight of 458.86 g/mol, XLogP of 10.94, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,3-dimethylcyclobutyl)-4-methylhexyl]-3-(6,10-dimethylundecan-2-yl)bicyclo[4.1.0]heptane is sourced from PubChem (CID 91461255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).