4-[6-(3,4-dihydroxy-2,5,6-trimethylphenyl)-6-oxohexoxy]-2-hydroxy-3-propylbenzoic acid

C25H32O7 — CID 14986432

IUPAC4-[6-(3,4-dihydroxy-2,5,6-trimethylphenyl)-6-oxohexoxy]-2-hydroxy-3-propylbenzoic acid
SMILESCCCc1c(OCCCCCC(=O)c2c(C)c(C)c(O)c(O)c2C)ccc(C(=O)O)c1O
InChIInChI=1S/C25H32O7/c1-5-9-17-20(12-11-18(24(17)29)25(30)31)32-13-8-6-7-10-19(26)21-14(2)15(3)22(27)23(28)16(21)4/h11-12,27-29H,5-10,13H2,1-4H3,(H,30,31)
InChIKeyFZGNZGDVPVQHMO-UHFFFAOYSA-N
MW444.52 g/mol
LogP5.20
Rot. Bonds11

About 4-[6-(3,4-dihydroxy-2,5,6-trimethylphenyl)-6-oxohexoxy]-2-hydroxy-3-propylbenzoic acid

4-[6-(3,4-dihydroxy-2,5,6-trimethylphenyl)-6-oxohexoxy]-2-hydroxy-3-propylbenzoic acid (PubChem CID 14986432) has the molecular formula C25H32O7 and a molecular weight of 444.52 g/mol. Its IUPAC name is 4-[6-(3,4-dihydroxy-2,5,6-trimethylphenyl)-6-oxohexoxy]-2-hydroxy-3-propylbenzoic acid.

Molecular Properties

Compound Name4-[6-(3,4-dihydroxy-2,5,6-trimethylphenyl)-6-oxohexoxy]-2-hydroxy-3-propylbenzoic acid
PubChem CID14986432
Molecular FormulaC25H32O7
Molecular Weight444.52 g/mol
Exact Mass444.21
IUPAC Name4-[6-(3,4-dihydroxy-2,5,6-trimethylphenyl)-6-oxohexoxy]-2-hydroxy-3-propylbenzoic acid
SMILESCCCc1c(OCCCCCC(=O)c2c(C)c(C)c(O)c(O)c2C)ccc(C(=O)O)c1O
InChIInChI=1S/C25H32O7/c1-5-9-17-20(12-11-18(24(17)29)25(30)31)32-13-8-6-7-10-19(26)21-14(2)15(3)22(27)23(28)16(21)4/h11-12,27-29H,5-10,13H2,1-4H3,(H,30,31)
InChIKeyFZGNZGDVPVQHMO-UHFFFAOYSA-N
XLogP5.20
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.52
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-[3-(4-oxalophenoxy)propoxy]-3-propylbenzoic acid
CID 19004486
4-[6-(2,3-dihydroxyphenyl)decoxy]-2-hydroxy-3-propylbenzoic acid
CID 67864980
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
3-[5-(4-butanoyl-3-hydroxy-2-methylphenoxy)pentoxy]-2-methylbenzoic acid
CID 168958478
6-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-6-oxohexanoic acid
CID 54293706
1-[4-[6-(2,3-dichloro-5,6-dihydroxyphenyl)hexoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 19777422
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 70501692
4-[3-(3,4-dihydroxyphenyl)pentoxy]-2-hydroxy-3-propylbenzoic acid
CID 67864173
5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanoic acid
CID 15614926
6-[5-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butyl]tetrazol-2-yl]hexanoic acid
CID 15614875
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,4-dihydroxy-2,5,6-trimethylphenyl)-6-oxohexoxy]-2-hydroxy-3-propylbenzoic acid?
The IUPAC name of 4-[6-(3,4-dihydroxy-2,5,6-trimethylphenyl)-6-oxohexoxy]-2-hydroxy-3-propylbenzoic acid (CID 14986432) is 4-[6-(3,4-dihydroxy-2,5,6-trimethylphenyl)-6-oxohexoxy]-2-hydroxy-3-propylbenzoic acid.
What is the SMILES notation for 4-[6-(3,4-dihydroxy-2,5,6-trimethylphenyl)-6-oxohexoxy]-2-hydroxy-3-propylbenzoic acid?
The canonical SMILES for 4-[6-(3,4-dihydroxy-2,5,6-trimethylphenyl)-6-oxohexoxy]-2-hydroxy-3-propylbenzoic acid is CCCc1c(OCCCCCC(=O)c2c(C)c(C)c(O)c(O)c2C)ccc(C(=O)O)c1O.
What is the InChIKey of 4-[6-(3,4-dihydroxy-2,5,6-trimethylphenyl)-6-oxohexoxy]-2-hydroxy-3-propylbenzoic acid?
The InChIKey is FZGNZGDVPVQHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O7/c1-5-9-17-20(12-11-18(24(17)29)25(30)31)32-13-8-6-7-10-19(26)21-14(2)15(3)22(27)23(28)16(21)4/h11-12,27-29H,5-10,13H2,1-4H3,(H,30,31).
What are the key properties of 4-[6-(3,4-dihydroxy-2,5,6-trimethylphenyl)-6-oxohexoxy]-2-hydroxy-3-propylbenzoic acid?
4-[6-(3,4-dihydroxy-2,5,6-trimethylphenyl)-6-oxohexoxy]-2-hydroxy-3-propylbenzoic acid has a molecular weight of 444.52 g/mol, XLogP of 5.20, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,4-dihydroxy-2,5,6-trimethylphenyl)-6-oxohexoxy]-2-hydroxy-3-propylbenzoic acid is sourced from PubChem (CID 14986432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).