methyl 2-hydroxy-5-methylcyclohexane-1-carboxylate

C9H16O3 — CID 130126120

IUPACmethyl 2-hydroxy-5-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(C)CCC1O
InChIInChI=1S/C9H16O3/c1-6-3-4-8(10)7(5-6)9(11)12-2/h6-8,10H,3-5H2,1-2H3
InChIKeyVPHMZSAJOISUDC-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.96
Rot. Bonds1

About methyl 2-hydroxy-5-methylcyclohexane-1-carboxylate

methyl 2-hydroxy-5-methylcyclohexane-1-carboxylate (PubChem CID 130126120) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl 2-hydroxy-5-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-methylcyclohexane-1-carboxylate
PubChem CID130126120
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl 2-hydroxy-5-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(C)CCC1O
InChIInChI=1S/C9H16O3/c1-6-3-4-8(10)7(5-6)9(11)12-2/h6-8,10H,3-5H2,1-2H3
InChIKeyVPHMZSAJOISUDC-UHFFFAOYSA-N
XLogP0.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-hydroxy-4-methylcyclohexane-1-carboxylate
CID 77262266
2-methoxycarbonyl-4-methylcyclohexane-1-carboxylic acid
CID 58841229
methyl (1S,2S,4R)-2-chloro-4-methylcyclohexane-1-carboxylate
CID 130961772
(1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid
CID 10856936
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
cis-methyl (1S,2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 57132586
methyl 2-(chloromethyl)-3-hydroxycyclopentane-1-carboxylate
CID 130003836
methyl (3aR,5S,6S,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
CID 131002833
trans-methyl (1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclobutane-1-carboxylate
CID 58817702
methyl 2-carbonochloridoylcyclobutane-1-carboxylate
CID 12809237
3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983998

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 2-hydroxy-5-methylcyclohexane-1-carboxylate (CID 130126120) is methyl 2-hydroxy-5-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-5-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-hydroxy-5-methylcyclohexane-1-carboxylate is COC(=O)C1CC(C)CCC1O.
What is the InChIKey of methyl 2-hydroxy-5-methylcyclohexane-1-carboxylate?
The InChIKey is VPHMZSAJOISUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-6-3-4-8(10)7(5-6)9(11)12-2/h6-8,10H,3-5H2,1-2H3.
What are the key properties of methyl 2-hydroxy-5-methylcyclohexane-1-carboxylate?
methyl 2-hydroxy-5-methylcyclohexane-1-carboxylate has a molecular weight of 172.22 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 130126120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).