methyl 1-methylcyclohexane-1-carboxylate

C9H16O2 — CID 524785

IUPACmethyl 1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(C)CCCCC1
InChIInChI=1S/C9H16O2/c1-9(8(10)11-2)6-4-3-5-7-9/h3-7H2,1-2H3
InChIKeyNKZISBBWNQEPAH-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.13
Rot. Bonds1

About methyl 1-methylcyclohexane-1-carboxylate

methyl 1-methylcyclohexane-1-carboxylate (PubChem CID 524785) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is methyl 1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-methylcyclohexane-1-carboxylate
PubChem CID524785
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Namemethyl 1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(C)CCCCC1
InChIInChI=1S/C9H16O2/c1-9(8(10)11-2)6-4-3-5-7-9/h3-7H2,1-2H3
InChIKeyNKZISBBWNQEPAH-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-methylcyclohexane-1-carboxylate (CID 524785) is methyl 1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-methylcyclohexane-1-carboxylate is COC(=O)C1(C)CCCCC1.
What is the InChIKey of methyl 1-methylcyclohexane-1-carboxylate?
The InChIKey is NKZISBBWNQEPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-9(8(10)11-2)6-4-3-5-7-9/h3-7H2,1-2H3.
What are the key properties of methyl 1-methylcyclohexane-1-carboxylate?
methyl 1-methylcyclohexane-1-carboxylate has a molecular weight of 156.22 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 524785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).