methyl 2,5-dihydroxycyclohexane-1-carboxylate

C8H14O4 — CID 45357200

IUPACmethyl 2,5-dihydroxycyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(O)CCC1O
InChIInChI=1S/C8H14O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h5-7,9-10H,2-4H2,1H3
InChIKeyCXMILMDJQDKDIP-UHFFFAOYSA-N
MW174.20 g/mol
LogP-0.32
Rot. Bonds1

About methyl 2,5-dihydroxycyclohexane-1-carboxylate

methyl 2,5-dihydroxycyclohexane-1-carboxylate (PubChem CID 45357200) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is methyl 2,5-dihydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dihydroxycyclohexane-1-carboxylate
PubChem CID45357200
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Namemethyl 2,5-dihydroxycyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(O)CCC1O
InChIInChI=1S/C8H14O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h5-7,9-10H,2-4H2,1H3
InChIKeyCXMILMDJQDKDIP-UHFFFAOYSA-N
XLogP-0.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2,5-dihydroxycyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dihydroxycyclohexane-1-carboxylate?
The IUPAC name of methyl 2,5-dihydroxycyclohexane-1-carboxylate (CID 45357200) is methyl 2,5-dihydroxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2,5-dihydroxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 2,5-dihydroxycyclohexane-1-carboxylate is COC(=O)C1CC(O)CCC1O.
What is the InChIKey of methyl 2,5-dihydroxycyclohexane-1-carboxylate?
The InChIKey is CXMILMDJQDKDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h5-7,9-10H,2-4H2,1H3.
What are the key properties of methyl 2,5-dihydroxycyclohexane-1-carboxylate?
methyl 2,5-dihydroxycyclohexane-1-carboxylate has a molecular weight of 174.20 g/mol, XLogP of -0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dihydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 45357200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).