methyl 4-methylcubane-1-carboxylate

C11H12O2 — CID 134490238

IUPACmethyl 4-methylcubane-1-carboxylate
SMILESCOC(=O)C12C3C4C1C1C2C3C41C
InChIInChI=1S/C11H12O2/c1-10-3-6-4(10)8-5(10)7(3)11(6,8)9(12)13-2/h3-8H,1-2H3
InChIKeyHCXYBZQKRRHZGP-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.92
Rot. Bonds1

About methyl 4-methylcubane-1-carboxylate

methyl 4-methylcubane-1-carboxylate (PubChem CID 134490238) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is methyl 4-methylcubane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methylcubane-1-carboxylate
PubChem CID134490238
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Namemethyl 4-methylcubane-1-carboxylate
SMILESCOC(=O)C12C3C4C1C1C2C3C41C
InChIInChI=1S/C11H12O2/c1-10-3-6-4(10)8-5(10)7(3)11(6,8)9(12)13-2/h3-8H,1-2H3
InChIKeyHCXYBZQKRRHZGP-UHFFFAOYSA-N
XLogP0.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methylcubane-1-carboxylate?
The IUPAC name of methyl 4-methylcubane-1-carboxylate (CID 134490238) is methyl 4-methylcubane-1-carboxylate.
What is the SMILES notation for methyl 4-methylcubane-1-carboxylate?
The canonical SMILES for methyl 4-methylcubane-1-carboxylate is COC(=O)C12C3C4C1C1C2C3C41C.
What is the InChIKey of methyl 4-methylcubane-1-carboxylate?
The InChIKey is HCXYBZQKRRHZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-10-3-6-4(10)8-5(10)7(3)11(6,8)9(12)13-2/h3-8H,1-2H3.
What are the key properties of methyl 4-methylcubane-1-carboxylate?
methyl 4-methylcubane-1-carboxylate has a molecular weight of 176.21 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylcubane-1-carboxylate is sourced from PubChem (CID 134490238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).