methyl 1-(hydroxymethyl)cyclohexane-1-carboxylate

C9H16O3 — CID 14093555

IUPACmethyl 1-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CO)CCCCC1
InChIInChI=1S/C9H16O3/c1-12-8(11)9(7-10)5-3-2-4-6-9/h10H,2-7H2,1H3
InChIKeyMQCJOSOCKDEXMV-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.10
Rot. Bonds2

About methyl 1-(hydroxymethyl)cyclohexane-1-carboxylate

methyl 1-(hydroxymethyl)cyclohexane-1-carboxylate (PubChem CID 14093555) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl 1-(hydroxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(hydroxymethyl)cyclohexane-1-carboxylate
PubChem CID14093555
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl 1-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CO)CCCCC1
InChIInChI=1S/C9H16O3/c1-12-8(11)9(7-10)5-3-2-4-6-9/h10H,2-7H2,1H3
InChIKeyMQCJOSOCKDEXMV-UHFFFAOYSA-N
XLogP1.10
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 ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-Hydroxy-cyclohexyl)-acetic acid ethyl ester
CID 219250
trans-Ethyl 2-hydroxycyclohexanecarboxylate
CID 1268212
Diethyl cyclohexane-1,1-dicarboxylate
CID 249270
methyl (1S,2S)-2-hydroxycyclohexane-1-carboxylate
CID 642634
Ethyl 2-hydroxycyclohexane-1-carboxylate
CID 303691
Dimethyl Cyclohexane-1,1-dicarboxylate
CID 10965525
Methyl 2-hydroxycyclohexanecarboxylate
CID 97999
cis-Ethyl 2-hydroxycyclohexanecarboxylate
CID 1268214
trans-Methyl 2-hydroxycyclohexanecarboxylate
CID 12495768
US11365192, Example 34-3
CID 152911759
1-(Methoxymethyl)cyclohexanecarboxylic acid
CID 18405703
1-(Hydroxymethyl)cyclohexane-1-carboxylic acid
CID 21086117

Frequently Asked Questions

What is the IUPAC name of methyl 1-(hydroxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(hydroxymethyl)cyclohexane-1-carboxylate (CID 14093555) is methyl 1-(hydroxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(hydroxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(hydroxymethyl)cyclohexane-1-carboxylate is COC(=O)C1(CO)CCCCC1.
What is the InChIKey of methyl 1-(hydroxymethyl)cyclohexane-1-carboxylate?
The InChIKey is MQCJOSOCKDEXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-12-8(11)9(7-10)5-3-2-4-6-9/h10H,2-7H2,1H3.
What are the key properties of methyl 1-(hydroxymethyl)cyclohexane-1-carboxylate?
methyl 1-(hydroxymethyl)cyclohexane-1-carboxylate has a molecular weight of 172.22 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(hydroxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 14093555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).