4-hydroxy-5-methyl-3-phosphonooxycyclohexene-1-carboxylic acid

C8H13O7P — CID 162154749

IUPAC4-hydroxy-5-methyl-3-phosphonooxycyclohexene-1-carboxylic acid
SMILESCC1CC(C(=O)O)=CC(OP(=O)(O)O)C1O
InChIInChI=1S/C8H13O7P/c1-4-2-5(8(10)11)3-6(7(4)9)15-16(12,13)14/h3-4,6-7,9H,2H2,1H3,(H,10,11)(H2,12,13,14)
InChIKeyOYRVXRMZWYOTCG-UHFFFAOYSA-N
MW252.16 g/mol
LogP-0.12
Rot. Bonds3

About 4-hydroxy-5-methyl-3-phosphonooxycyclohexene-1-carboxylic acid

4-hydroxy-5-methyl-3-phosphonooxycyclohexene-1-carboxylic acid (PubChem CID 162154749) has the molecular formula C8H13O7P and a molecular weight of 252.16 g/mol. Its IUPAC name is 4-hydroxy-5-methyl-3-phosphonooxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-5-methyl-3-phosphonooxycyclohexene-1-carboxylic acid
PubChem CID162154749
Molecular FormulaC8H13O7P
Molecular Weight252.16 g/mol
Exact Mass252.04
IUPAC Name4-hydroxy-5-methyl-3-phosphonooxycyclohexene-1-carboxylic acid
SMILESCC1CC(C(=O)O)=CC(OP(=O)(O)O)C1O
InChIInChI=1S/C8H13O7P/c1-4-2-5(8(10)11)3-6(7(4)9)15-16(12,13)14/h3-4,6-7,9H,2H2,1H3,(H,10,11)(H2,12,13,14)
InChIKeyOYRVXRMZWYOTCG-UHFFFAOYSA-N
XLogP-0.12
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-dihydroxy-3-phosphonooxycyclohexene-1-carboxylic acid
CID 1095
3-hydroxy-4,5-dimethylcyclohexene-1-carboxylic acid
CID 59477067
(3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate
CID 91928462
(2,5-dihydroxy-3,4-dimethyl-6-phosphonooxycyclohexyl) dihydrogen phosphate
CID 23568153
(3R,4S,5R)-3-deuterio-3,4,5-trihydroxycyclohexene-1-carboxylic acid
CID 59869332
3,4-dihydroxy-5-sulfooxycyclohexene-1-carboxylic acid
CID 131836363
(3S)-3-chlorocyclobutene-1-carboxylic acid
CID 134533701
4,5-dimethyl-3-oxocyclohexene-1-carboxylic acid
CID 59477065
2,3-dimethyl-3,4-dihydro-2H-azepine-5-carboxylic acid
CID 146439704
(3R,4S,5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid
CID 10449030
(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylic acid
CID 58864889
(3R,4S,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexene-1-carboxylic acid
CID 71447328

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methyl-3-phosphonooxycyclohexene-1-carboxylic acid?
The IUPAC name of 4-hydroxy-5-methyl-3-phosphonooxycyclohexene-1-carboxylic acid (CID 162154749) is 4-hydroxy-5-methyl-3-phosphonooxycyclohexene-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-5-methyl-3-phosphonooxycyclohexene-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-5-methyl-3-phosphonooxycyclohexene-1-carboxylic acid is CC1CC(C(=O)O)=CC(OP(=O)(O)O)C1O.
What is the InChIKey of 4-hydroxy-5-methyl-3-phosphonooxycyclohexene-1-carboxylic acid?
The InChIKey is OYRVXRMZWYOTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O7P/c1-4-2-5(8(10)11)3-6(7(4)9)15-16(12,13)14/h3-4,6-7,9H,2H2,1H3,(H,10,11)(H2,12,13,14).
What are the key properties of 4-hydroxy-5-methyl-3-phosphonooxycyclohexene-1-carboxylic acid?
4-hydroxy-5-methyl-3-phosphonooxycyclohexene-1-carboxylic acid has a molecular weight of 252.16 g/mol, XLogP of -0.12, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methyl-3-phosphonooxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 162154749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).