methyl 1,5-dihydroxy-2,5-dimethylcyclohex-2-ene-1-carboxylate

C10H16O4 — CID 141081154

IUPACmethyl 1,5-dihydroxy-2,5-dimethylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1(O)CC(C)(O)CC=C1C
InChIInChI=1S/C10H16O4/c1-7-4-5-9(2,12)6-10(7,13)8(11)14-3/h4,12-13H,5-6H2,1-3H3
InChIKeyTWKDEWCRWSVGSM-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.38
Rot. Bonds1

About methyl 1,5-dihydroxy-2,5-dimethylcyclohex-2-ene-1-carboxylate

methyl 1,5-dihydroxy-2,5-dimethylcyclohex-2-ene-1-carboxylate (PubChem CID 141081154) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is methyl 1,5-dihydroxy-2,5-dimethylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1,5-dihydroxy-2,5-dimethylcyclohex-2-ene-1-carboxylate
PubChem CID141081154
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namemethyl 1,5-dihydroxy-2,5-dimethylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1(O)CC(C)(O)CC=C1C
InChIInChI=1S/C10H16O4/c1-7-4-5-9(2,12)6-10(7,13)8(11)14-3/h4,12-13H,5-6H2,1-3H3
InChIKeyTWKDEWCRWSVGSM-UHFFFAOYSA-N
XLogP0.38
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethyl-6-oxo-3H-pyran-2-yl)-2-hydroxy-2-methylpropanoic acid
CID 102571595
Ethyl 1-hydroxy-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135080457
Methyl 2-(cyclohex-1-en-1-yl)-2-hydroxypropanoate
CID 20229012
1,5,6-Trihydroxy-3-methylcyclohex-3-ene-1-carboxylic acid
CID 21972310
2-Hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-5-enoic acid
CID 22607871
Methyl 1-hydroxy-4-methylcyclohex-3-ene-1-carboxylate
CID 53795836
Methyl 2-hydroxy-2-[6-(pentoxymethylidene)cyclohexa-1,3-dien-1-yl]butanoate
CID 67631520
4-(4-Hydroxy-4-methoxycarbonylcyclohexa-1,5-dien-1-yl)butanoic acid
CID 70202134
1-O-tert-butyl 4-O-methyl 2-hydroxy-2-(4-methylpent-3-enyl)butanedioate
CID 86761223
(2R)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-5-enoic acid
CID 90796655
Methyl 1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-carboxylate
CID 140121808
Methyl 1,5-dihydroxy-5-methylcyclohex-2-ene-1-carboxylate
CID 141188794

Frequently Asked Questions

What is the IUPAC name of methyl 1,5-dihydroxy-2,5-dimethylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 1,5-dihydroxy-2,5-dimethylcyclohex-2-ene-1-carboxylate (CID 141081154) is methyl 1,5-dihydroxy-2,5-dimethylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 1,5-dihydroxy-2,5-dimethylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 1,5-dihydroxy-2,5-dimethylcyclohex-2-ene-1-carboxylate is COC(=O)C1(O)CC(C)(O)CC=C1C.
What is the InChIKey of methyl 1,5-dihydroxy-2,5-dimethylcyclohex-2-ene-1-carboxylate?
The InChIKey is TWKDEWCRWSVGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-7-4-5-9(2,12)6-10(7,13)8(11)14-3/h4,12-13H,5-6H2,1-3H3.
What are the key properties of methyl 1,5-dihydroxy-2,5-dimethylcyclohex-2-ene-1-carboxylate?
methyl 1,5-dihydroxy-2,5-dimethylcyclohex-2-ene-1-carboxylate has a molecular weight of 200.23 g/mol, XLogP of 0.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,5-dihydroxy-2,5-dimethylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 141081154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).