methyl 1,6-dihydroxycyclohex-2-ene-1-carboxylate

C8H12O4 — CID 75097110

IUPACmethyl 1,6-dihydroxycyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1(O)C=CCCC1O
InChIInChI=1S/C8H12O4/c1-12-7(10)8(11)5-3-2-4-6(8)9/h3,5-6,9,11H,2,4H2,1H3
InChIKeySEHYYTXDMBGUBX-UHFFFAOYSA-N
MW172.18 g/mol
LogP-0.40
Rot. Bonds1

About methyl 1,6-dihydroxycyclohex-2-ene-1-carboxylate

methyl 1,6-dihydroxycyclohex-2-ene-1-carboxylate (PubChem CID 75097110) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl 1,6-dihydroxycyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1,6-dihydroxycyclohex-2-ene-1-carboxylate
PubChem CID75097110
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl 1,6-dihydroxycyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1(O)C=CCCC1O
InChIInChI=1S/C8H12O4/c1-12-7(10)8(11)5-3-2-4-6(8)9/h3,5-6,9,11H,2,4H2,1H3
InChIKeySEHYYTXDMBGUBX-UHFFFAOYSA-N
XLogP-0.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 1,6-dihydroxycyclohex-2-ene-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 1,6-dihydroxycyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 1,6-dihydroxycyclohex-2-ene-1-carboxylate (CID 75097110) is methyl 1,6-dihydroxycyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 1,6-dihydroxycyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 1,6-dihydroxycyclohex-2-ene-1-carboxylate is COC(=O)C1(O)C=CCCC1O.
What is the InChIKey of methyl 1,6-dihydroxycyclohex-2-ene-1-carboxylate?
The InChIKey is SEHYYTXDMBGUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-12-7(10)8(11)5-3-2-4-6(8)9/h3,5-6,9,11H,2,4H2,1H3.
What are the key properties of methyl 1,6-dihydroxycyclohex-2-ene-1-carboxylate?
methyl 1,6-dihydroxycyclohex-2-ene-1-carboxylate has a molecular weight of 172.18 g/mol, XLogP of -0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,6-dihydroxycyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 75097110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).