6-(3,4-dihydroxybenzoyl)oxy-3-hydroxy-4-methylhexanoic acid

C14H18O7 — CID 139586744

IUPAC6-(3,4-dihydroxybenzoyl)oxy-3-hydroxy-4-methylhexanoic acid
SMILESCC(CCOC(=O)c1ccc(O)c(O)c1)C(O)CC(=O)O
InChIInChI=1S/C14H18O7/c1-8(11(16)7-13(18)19)4-5-21-14(20)9-2-3-10(15)12(17)6-9/h2-3,6,8,11,15-17H,4-5,7H2,1H3,(H,18,19)
InChIKeyWYDDNPSKVRTVFU-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.12
Rot. Bonds7

About 6-(3,4-dihydroxybenzoyl)oxy-3-hydroxy-4-methylhexanoic acid

6-(3,4-dihydroxybenzoyl)oxy-3-hydroxy-4-methylhexanoic acid (PubChem CID 139586744) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is 6-(3,4-dihydroxybenzoyl)oxy-3-hydroxy-4-methylhexanoic acid.

Molecular Properties

Compound Name6-(3,4-dihydroxybenzoyl)oxy-3-hydroxy-4-methylhexanoic acid
PubChem CID139586744
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name6-(3,4-dihydroxybenzoyl)oxy-3-hydroxy-4-methylhexanoic acid
SMILESCC(CCOC(=O)c1ccc(O)c(O)c1)C(O)CC(=O)O
InChIInChI=1S/C14H18O7/c1-8(11(16)7-13(18)19)4-5-21-14(20)9-2-3-10(15)12(17)6-9/h2-3,6,8,11,15-17H,4-5,7H2,1H3,(H,18,19)
InChIKeyWYDDNPSKVRTVFU-UHFFFAOYSA-N
XLogP1.12
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-hydroxybutyl 3,4,5-trihydroxybenzoate
CID 164521131
decyl 3,4-dihydroxybenzoate
CID 10063047
3,4-dihydroxy-4-(2-hydroxy-4-methoxycarbonylphenyl)butanoic acid
CID 171878826
2-[3-(3,4-dihydroxybenzoyl)oxypropylsulfanyl]acetic acid
CID 176803074
[2-amino-3-(3,4-dihydroxybenzoyl)oxy-2-[(3,4-dihydroxybenzoyl)oxymethyl]propyl] 3,4-dihydroxybenzoate
CID 143609429
10-hydroxydecyl 3,4-dihydroxybenzoate
CID 176884510
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
amino 3,4-dihydroxybenzoate
CID 91429810
3-(4-aminobenzoyl)oxybutyl 4-aminobenzoate
CID 13188750
3-(3-chloro-4-hydroxybenzoyl)oxypropyl 3-chloro-4-hydroxybenzoate
CID 139915014
(2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107728036
3-propan-2-yloxypentyl benzoate
CID 174507788

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydroxybenzoyl)oxy-3-hydroxy-4-methylhexanoic acid?
The IUPAC name of 6-(3,4-dihydroxybenzoyl)oxy-3-hydroxy-4-methylhexanoic acid (CID 139586744) is 6-(3,4-dihydroxybenzoyl)oxy-3-hydroxy-4-methylhexanoic acid.
What is the SMILES notation for 6-(3,4-dihydroxybenzoyl)oxy-3-hydroxy-4-methylhexanoic acid?
The canonical SMILES for 6-(3,4-dihydroxybenzoyl)oxy-3-hydroxy-4-methylhexanoic acid is CC(CCOC(=O)c1ccc(O)c(O)c1)C(O)CC(=O)O.
What is the InChIKey of 6-(3,4-dihydroxybenzoyl)oxy-3-hydroxy-4-methylhexanoic acid?
The InChIKey is WYDDNPSKVRTVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7/c1-8(11(16)7-13(18)19)4-5-21-14(20)9-2-3-10(15)12(17)6-9/h2-3,6,8,11,15-17H,4-5,7H2,1H3,(H,18,19).
What are the key properties of 6-(3,4-dihydroxybenzoyl)oxy-3-hydroxy-4-methylhexanoic acid?
6-(3,4-dihydroxybenzoyl)oxy-3-hydroxy-4-methylhexanoic acid has a molecular weight of 298.29 g/mol, XLogP of 1.12, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydroxybenzoyl)oxy-3-hydroxy-4-methylhexanoic acid is sourced from PubChem (CID 139586744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).