4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-2-methoxy-6-(2-oxononyl)benzoic acid

C34H46O9 — CID 11734682

IUPAC4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-2-methoxy-6-(2-oxononyl)benzoic acid
SMILESCCCCCCCC(=O)Cc1cc(OC)cc(O)c1C(=O)Oc1cc(CC(=O)CCCCCCC)c(C(=O)O)c(OC)c1
InChIInChI=1S/C34H46O9/c1-5-7-9-11-13-15-25(35)17-23-19-27(41-3)21-29(37)31(23)34(40)43-28-20-24(32(33(38)39)30(22-28)42-4)18-26(36)16-14-12-10-8-6-2/h19-22,37H,5-18H2,1-4H3,(H,38,39)
InChIKeyGACSBQUZRMQOAT-UHFFFAOYSA-N
MW598.73 g/mol
LogP7.27
Rot. Bonds21

About 4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-2-methoxy-6-(2-oxononyl)benzoic acid

4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-2-methoxy-6-(2-oxononyl)benzoic acid (PubChem CID 11734682) has the molecular formula C34H46O9 and a molecular weight of 598.73 g/mol. Its IUPAC name is 4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-2-methoxy-6-(2-oxononyl)benzoic acid.

Molecular Properties

Compound Name4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-2-methoxy-6-(2-oxononyl)benzoic acid
PubChem CID11734682
Molecular FormulaC34H46O9
Molecular Weight598.73 g/mol
Exact Mass598.31
IUPAC Name4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-2-methoxy-6-(2-oxononyl)benzoic acid
SMILESCCCCCCCC(=O)Cc1cc(OC)cc(O)c1C(=O)Oc1cc(CC(=O)CCCCCCC)c(C(=O)O)c(OC)c1
InChIInChI=1S/C34H46O9/c1-5-7-9-11-13-15-25(35)17-23-19-27(41-3)21-29(37)31(23)34(40)43-28-20-24(32(33(38)39)30(22-28)42-4)18-26(36)16-14-12-10-8-6-2/h19-22,37H,5-18H2,1-4H3,(H,38,39)
InChIKeyGACSBQUZRMQOAT-UHFFFAOYSA-N
XLogP7.27
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.73
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-6-methylbenzoic acid
CID 163039577
2,4-dimethoxy-6-(2-oxoheptyl)benzoic acid
CID 86198434
[3-hydroxy-4-methoxycarbonyl-5-(2-oxononyl)phenyl] 2,4-dihydroxy-6-(2-oxononyl)benzoate
CID 162848663
2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-propylbenzoic acid
CID 15559746
2,4-dimethoxy-6-pentylbenzoic acid
CID 12658769
1-(2,4,6-trimethoxyphenyl)dodecan-1-one
CID 11617254
(3-hydroxy-5-pentylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate
CID 139587132
4-(3,5-dichloro-2,4-dihydroxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid
CID 602882
(3-hydroxy-5-methylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate
CID 170988671
4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid
CID 162956402
1-(3,5-dimethoxyphenyl)heptadecan-2-one
CID 10916163
4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-2-hydroxy-6-propylbenzoic acid
CID 138756189

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-2-methoxy-6-(2-oxononyl)benzoic acid?
The IUPAC name of 4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-2-methoxy-6-(2-oxononyl)benzoic acid (CID 11734682) is 4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-2-methoxy-6-(2-oxononyl)benzoic acid.
What is the SMILES notation for 4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-2-methoxy-6-(2-oxononyl)benzoic acid?
The canonical SMILES for 4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-2-methoxy-6-(2-oxononyl)benzoic acid is CCCCCCCC(=O)Cc1cc(OC)cc(O)c1C(=O)Oc1cc(CC(=O)CCCCCCC)c(C(=O)O)c(OC)c1.
What is the InChIKey of 4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-2-methoxy-6-(2-oxononyl)benzoic acid?
The InChIKey is GACSBQUZRMQOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O9/c1-5-7-9-11-13-15-25(35)17-23-19-27(41-3)21-29(37)31(23)34(40)43-28-20-24(32(33(38)39)30(22-28)42-4)18-26(36)16-14-12-10-8-6-2/h19-22,37H,5-18H2,1-4H3,(H,38,39).
What are the key properties of 4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-2-methoxy-6-(2-oxononyl)benzoic acid?
4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-2-methoxy-6-(2-oxononyl)benzoic acid has a molecular weight of 598.73 g/mol, XLogP of 7.27, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-2-methoxy-6-(2-oxononyl)benzoic acid is sourced from PubChem (CID 11734682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).