2-(4-methylcyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C20H34O2 — CID 18336261

IUPAC2-(4-methylcyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1CCC(C(C)(C)OC(=O)C2CC3CC2C(C)C3C)CC1
InChIInChI=1S/C20H34O2/c1-12-6-8-16(9-7-12)20(4,5)22-19(21)18-11-15-10-17(18)14(3)13(15)2/h12-18H,6-11H2,1-5H3
InChIKeyLSUJMPLOVLJPBA-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.06
Rot. Bonds3

About 2-(4-methylcyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

2-(4-methylcyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18336261) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 2-(4-methylcyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-(4-methylcyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID18336261
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name2-(4-methylcyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1CCC(C(C)(C)OC(=O)C2CC3CC2C(C)C3C)CC1
InChIInChI=1S/C20H34O2/c1-12-6-8-16(9-7-12)20(4,5)22-19(21)18-11-15-10-17(18)14(3)13(15)2/h12-18H,6-11H2,1-5H3
InChIKeyLSUJMPLOVLJPBA-UHFFFAOYSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-(4-methylcyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 18336261) is 2-(4-methylcyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-(4-methylcyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-(4-methylcyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1CCC(C(C)(C)OC(=O)C2CC3CC2C(C)C3C)CC1.
What is the InChIKey of 2-(4-methylcyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is LSUJMPLOVLJPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2/c1-12-6-8-16(9-7-12)20(4,5)22-19(21)18-11-15-10-17(18)14(3)13(15)2/h12-18H,6-11H2,1-5H3.
What are the key properties of 2-(4-methylcyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
2-(4-methylcyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 306.49 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18336261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).