methyl (1S)-1-hydroxy-2-oxocyclohex-3-ene-1-carboxylate

C8H10O4 — CID 130636775

IUPACmethyl (1S)-1-hydroxy-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@]1(O)CCC=CC1=O
InChIInChI=1S/C8H10O4/c1-12-7(10)8(11)5-3-2-4-6(8)9/h2,4,11H,3,5H2,1H3/t8-/m0/s1
InChIKeyQFIRVYUPXDRMKK-QMMMGPOBSA-N
MW170.16 g/mol
LogP-0.19
Rot. Bonds1

About methyl (1S)-1-hydroxy-2-oxocyclohex-3-ene-1-carboxylate

methyl (1S)-1-hydroxy-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 130636775) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is methyl (1S)-1-hydroxy-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-hydroxy-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID130636775
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namemethyl (1S)-1-hydroxy-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@]1(O)CCC=CC1=O
InChIInChI=1S/C8H10O4/c1-12-7(10)8(11)5-3-2-4-6(8)9/h2,4,11H,3,5H2,1H3/t8-/m0/s1
InChIKeyQFIRVYUPXDRMKK-QMMMGPOBSA-N
XLogP-0.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-Hydroxy-6-oxo-2-cyclohexene-1-carboxylic acid methyl ester
CID 23649674
methyl (1S)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
CID 45140671
1-Hydroxy-6-oxocyclohex-3-ene-1-carboxylic acid
CID 10057750
methyl (2S)-2-acetyl-2-hydroxyhex-4-enoate
CID 53999646
methyl (E,2S)-2-acetyl-2-hydroxyhex-4-enoate
CID 58630831
(1-Acetyloxy-2-oxocyclohex-3-en-1-yl)methyl acetate
CID 59123705
5-(Hydroxymethyl)-5-methoxycyclohex-2-ene-1,4-dione
CID 69676989
(2R,3R)-2,3-di(but-2-enoyl)-2,3-dihydroxybutanedioic acid
CID 154210618
2,3-Di(but-2-enoyl)-2,3-dihydroxybutanedioic acid
CID 163758502
(E)-3-(5-acetyl-4-hydroxy-5-methoxycyclohexa-1,3-dien-1-yl)prop-2-enoic acid
CID 164523153
1-Hydroxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid
CID 172796847
(1R)-1-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid
CID 10844626

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-hydroxy-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S)-1-hydroxy-2-oxocyclohex-3-ene-1-carboxylate (CID 130636775) is methyl (1S)-1-hydroxy-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S)-1-hydroxy-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S)-1-hydroxy-2-oxocyclohex-3-ene-1-carboxylate is COC(=O)[C@]1(O)CCC=CC1=O.
What is the InChIKey of methyl (1S)-1-hydroxy-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is QFIRVYUPXDRMKK-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H10O4/c1-12-7(10)8(11)5-3-2-4-6(8)9/h2,4,11H,3,5H2,1H3/t8-/m0/s1.
What are the key properties of methyl (1S)-1-hydroxy-2-oxocyclohex-3-ene-1-carboxylate?
methyl (1S)-1-hydroxy-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 170.16 g/mol, XLogP of -0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-hydroxy-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 130636775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).