(1-methylcyclohexyl) 5,6-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate

C25H44O2 — CID 170113958

IUPAC(1-methylcyclohexyl) 5,6-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)(C)C1C2CC(C(=O)OC3(C)CCCCC3)C(C2)C1C(C)(C)CC
InChIInChI=1S/C25H44O2/c1-8-23(3,4)20-17-15-18(21(20)24(5,6)9-2)19(16-17)22(26)27-25(7)13-11-10-12-14-25/h17-21H,8-16H2,1-7H3
InChIKeyFIXVDBZMWGVLQK-UHFFFAOYSA-N
MW376.63 g/mol
LogP7.01
Rot. Bonds6

About (1-methylcyclohexyl) 5,6-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate

(1-methylcyclohexyl) 5,6-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 170113958) has the molecular formula C25H44O2 and a molecular weight of 376.63 g/mol. Its IUPAC name is (1-methylcyclohexyl) 5,6-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1-methylcyclohexyl) 5,6-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID170113958
Molecular FormulaC25H44O2
Molecular Weight376.63 g/mol
Exact Mass376.33
IUPAC Name(1-methylcyclohexyl) 5,6-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)(C)C1C2CC(C(=O)OC3(C)CCCCC3)C(C2)C1C(C)(C)CC
InChIInChI=1S/C25H44O2/c1-8-23(3,4)20-17-15-18(21(20)24(5,6)9-2)19(16-17)22(26)27-25(7)13-11-10-12-14-25/h17-21H,8-16H2,1-7H3
InChIKeyFIXVDBZMWGVLQK-UHFFFAOYSA-N
XLogP7.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1-methylcyclohexyl) 5,6-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-methylcyclohexyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate
CID 70933073
(1-methylcyclopentyl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate
CID 158318049
bis(1-methylcyclohexyl) cyclohexane-1,2-dicarboxylate
CID 67386864
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate
CID 144980557
(1-methylcyclohexyl) acetate;propane
CID 143035856
(1-methylcyclohexyl) 2-methyl-2-(sulfanylmethyl)butanoate
CID 174355146
bis(1-methylcyclohexyl) oxalate
CID 154101354
2-(1-methylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid
CID 67386865
[2-(1-methylcyclohexyl)oxy-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172846129
(4,4-dimethyl-2-oxooxolan-3-yl) 5-(2-methylbutan-2-yl)-6-propan-2-ylbicyclo[2.2.1]heptane-2-carboxylate
CID 70888183
(1-methylcyclohexyl) 2-tert-butyl-4,4-dimethylhexanoate
CID 123892325
(1-methylcyclohexyl) 2,3,3-trimethylpentanoate
CID 123317170

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl) 5,6-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1-methylcyclohexyl) 5,6-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate (CID 170113958) is (1-methylcyclohexyl) 5,6-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1-methylcyclohexyl) 5,6-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1-methylcyclohexyl) 5,6-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate is CCC(C)(C)C1C2CC(C(=O)OC3(C)CCCCC3)C(C2)C1C(C)(C)CC.
What is the InChIKey of (1-methylcyclohexyl) 5,6-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FIXVDBZMWGVLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O2/c1-8-23(3,4)20-17-15-18(21(20)24(5,6)9-2)19(16-17)22(26)27-25(7)13-11-10-12-14-25/h17-21H,8-16H2,1-7H3.
What are the key properties of (1-methylcyclohexyl) 5,6-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate?
(1-methylcyclohexyl) 5,6-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 376.63 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 5,6-bis(2-methylbutan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 170113958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).