methyl 3-hydroxycyclohexane-1-carboxylate;hydrate

C8H16O4 — CID 172848258

IUPACmethyl 3-hydroxycyclohexane-1-carboxylate;hydrate
SMILESCOC(=O)C1CCCC(O)C1.O
InChIInChI=1S/C8H14O3.H2O/c1-11-8(10)6-3-2-4-7(9)5-6;/h6-7,9H,2-5H2,1H3;1H2
InChIKeyUZHKFYDOEOGQEI-UHFFFAOYSA-N
MW176.21 g/mol
LogP-0.11
Rot. Bonds1

About methyl 3-hydroxycyclohexane-1-carboxylate;hydrate

methyl 3-hydroxycyclohexane-1-carboxylate;hydrate (PubChem CID 172848258) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is methyl 3-hydroxycyclohexane-1-carboxylate;hydrate.

Molecular Properties

Compound Namemethyl 3-hydroxycyclohexane-1-carboxylate;hydrate
PubChem CID172848258
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Namemethyl 3-hydroxycyclohexane-1-carboxylate;hydrate
SMILESCOC(=O)C1CCCC(O)C1.O
InChIInChI=1S/C8H14O3.H2O/c1-11-8(10)6-3-2-4-7(9)5-6;/h6-7,9H,2-5H2,1H3;1H2
InChIKeyUZHKFYDOEOGQEI-UHFFFAOYSA-N
XLogP-0.11
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxycyclohexane-1-carboxylate;hydrate?
The IUPAC name of methyl 3-hydroxycyclohexane-1-carboxylate;hydrate (CID 172848258) is methyl 3-hydroxycyclohexane-1-carboxylate;hydrate.
What is the SMILES notation for methyl 3-hydroxycyclohexane-1-carboxylate;hydrate?
The canonical SMILES for methyl 3-hydroxycyclohexane-1-carboxylate;hydrate is COC(=O)C1CCCC(O)C1.O.
What is the InChIKey of methyl 3-hydroxycyclohexane-1-carboxylate;hydrate?
The InChIKey is UZHKFYDOEOGQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3.H2O/c1-11-8(10)6-3-2-4-7(9)5-6;/h6-7,9H,2-5H2,1H3;1H2.
What are the key properties of methyl 3-hydroxycyclohexane-1-carboxylate;hydrate?
methyl 3-hydroxycyclohexane-1-carboxylate;hydrate has a molecular weight of 176.21 g/mol, XLogP of -0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxycyclohexane-1-carboxylate;hydrate is sourced from PubChem (CID 172848258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).