6-(3-hydroxy-2-methoxycarbonylphenoxy)-2-methylidene-6-oxohexanoic acid

C15H16O7 — CID 91103361

IUPAC6-(3-hydroxy-2-methoxycarbonylphenoxy)-2-methylidene-6-oxohexanoic acid
SMILESC=C(CCCC(=O)Oc1cccc(O)c1C(=O)OC)C(=O)O
InChIInChI=1S/C15H16O7/c1-9(14(18)19)5-3-8-12(17)22-11-7-4-6-10(16)13(11)15(20)21-2/h4,6-7,16H,1,3,5,8H2,2H3,(H,18,19)
InChIKeyMBQVBGVZNVUNFE-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.90
Rot. Bonds7

About 6-(3-hydroxy-2-methoxycarbonylphenoxy)-2-methylidene-6-oxohexanoic acid

6-(3-hydroxy-2-methoxycarbonylphenoxy)-2-methylidene-6-oxohexanoic acid (PubChem CID 91103361) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is 6-(3-hydroxy-2-methoxycarbonylphenoxy)-2-methylidene-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(3-hydroxy-2-methoxycarbonylphenoxy)-2-methylidene-6-oxohexanoic acid
PubChem CID91103361
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Name6-(3-hydroxy-2-methoxycarbonylphenoxy)-2-methylidene-6-oxohexanoic acid
SMILESC=C(CCCC(=O)Oc1cccc(O)c1C(=O)OC)C(=O)O
InChIInChI=1S/C15H16O7/c1-9(14(18)19)5-3-8-12(17)22-11-7-4-6-10(16)13(11)15(20)21-2/h4,6-7,16H,1,3,5,8H2,2H3,(H,18,19)
InChIKeyMBQVBGVZNVUNFE-UHFFFAOYSA-N
XLogP1.90
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-(2-methoxycarbonylphenoxy)-2-methylidene-4-oxobutanoic acid
CID 91321141
6-(2-chloro-5-methoxyphenoxy)-2-methylidene-6-oxohexanoic acid
CID 90757196
methyl 2-fluorooxy-6-hydroxybenzoate
CID 163376786
methyl 2-(3-aminooxypropoxy)-6-hydroxybenzoate
CID 141342760
methyl 2-methoxy-6-methoxycarbonyloxybenzoate
CID 174850482
methyl 2-methoxy-6-(12-methoxy-12-oxododecyl)benzoate
CID 595445
(2-amino-3-hydroxyphenyl) pentanoate
CID 57028782
(2,3-dihydroxyphenyl) octanoate
CID 174963851
6-(3,5-diethoxyphenoxy)-2-methylidene-6-oxohexanoic acid
CID 91220905
methyl 4-(2-hydroxyphenoxy)butanoate
CID 71402500
(2-amino-3-hydroxyphenyl) hexanoate
CID 70054664
(2-hydroxyphenyl) 4-chlorobutanoate
CID 69126445

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxy-2-methoxycarbonylphenoxy)-2-methylidene-6-oxohexanoic acid?
The IUPAC name of 6-(3-hydroxy-2-methoxycarbonylphenoxy)-2-methylidene-6-oxohexanoic acid (CID 91103361) is 6-(3-hydroxy-2-methoxycarbonylphenoxy)-2-methylidene-6-oxohexanoic acid.
What is the SMILES notation for 6-(3-hydroxy-2-methoxycarbonylphenoxy)-2-methylidene-6-oxohexanoic acid?
The canonical SMILES for 6-(3-hydroxy-2-methoxycarbonylphenoxy)-2-methylidene-6-oxohexanoic acid is C=C(CCCC(=O)Oc1cccc(O)c1C(=O)OC)C(=O)O.
What is the InChIKey of 6-(3-hydroxy-2-methoxycarbonylphenoxy)-2-methylidene-6-oxohexanoic acid?
The InChIKey is MBQVBGVZNVUNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O7/c1-9(14(18)19)5-3-8-12(17)22-11-7-4-6-10(16)13(11)15(20)21-2/h4,6-7,16H,1,3,5,8H2,2H3,(H,18,19).
What are the key properties of 6-(3-hydroxy-2-methoxycarbonylphenoxy)-2-methylidene-6-oxohexanoic acid?
6-(3-hydroxy-2-methoxycarbonylphenoxy)-2-methylidene-6-oxohexanoic acid has a molecular weight of 308.29 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxy-2-methoxycarbonylphenoxy)-2-methylidene-6-oxohexanoic acid is sourced from PubChem (CID 91103361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).