hydroxymethyl 4-methylcyclohexane-1-carboxylate

C9H16O3 — CID 137371727

IUPAChydroxymethyl 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)OCO)CC1
InChIInChI=1S/C9H16O3/c1-7-2-4-8(5-3-7)9(11)12-6-10/h7-8,10H,2-6H2,1H3
InChIKeyOIEUDKOIJFWVMT-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.31
Rot. Bonds2

About hydroxymethyl 4-methylcyclohexane-1-carboxylate

hydroxymethyl 4-methylcyclohexane-1-carboxylate (PubChem CID 137371727) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is hydroxymethyl 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namehydroxymethyl 4-methylcyclohexane-1-carboxylate
PubChem CID137371727
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namehydroxymethyl 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)OCO)CC1
InChIInChI=1S/C9H16O3/c1-7-2-4-8(5-3-7)9(11)12-6-10/h7-8,10H,2-6H2,1H3
InChIKeyOIEUDKOIJFWVMT-UHFFFAOYSA-N
XLogP1.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

hydroxymethyl cyclobutanecarboxylate
CID 137371714
4-bromobutyl 4-methylcyclohexane-1-carboxylate
CID 143676198
4-iodosyloxybutyl 4-methylcyclohexane-1-carboxylate
CID 163933560
methyl 4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane-1-carboxylate
CID 54244189
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157
butane;ethane;N-methoxy-4-methylcyclohexane-1-carboxamide
CID 145332702
hydroxymethyl oxetane-3-carboxylate
CID 175148015
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
propan-2-yloxymethyl cyclopropanecarboxylate
CID 157162692
3-(2-methylprop-2-enoyloxy)propyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 163620581
pentadecyl cyclopropanecarboxylate
CID 560133
propyl 4-hydroxycyclohexane-1-carboxylate
CID 71338866

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 4-methylcyclohexane-1-carboxylate?
The IUPAC name of hydroxymethyl 4-methylcyclohexane-1-carboxylate (CID 137371727) is hydroxymethyl 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for hydroxymethyl 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for hydroxymethyl 4-methylcyclohexane-1-carboxylate is CC1CCC(C(=O)OCO)CC1.
What is the InChIKey of hydroxymethyl 4-methylcyclohexane-1-carboxylate?
The InChIKey is OIEUDKOIJFWVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-7-2-4-8(5-3-7)9(11)12-6-10/h7-8,10H,2-6H2,1H3.
What are the key properties of hydroxymethyl 4-methylcyclohexane-1-carboxylate?
hydroxymethyl 4-methylcyclohexane-1-carboxylate has a molecular weight of 172.22 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 137371727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).