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

C25H30O8 — CID 163039577

IUPAC2-hydroxy-4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-6-methylbenzoic acid
SMILESCCCCCCCC(=O)Cc1cc(OC)cc(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1
InChIInChI=1S/C25H30O8/c1-4-5-6-7-8-9-17(26)11-16-12-18(32-3)13-21(28)23(16)25(31)33-19-10-15(2)22(24(29)30)20(27)14-19/h10,12-14,27-28H,4-9,11H2,1-3H3,(H,29,30)
InChIKeyJUIOTWRVPCTDBX-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.80
Rot. Bonds12

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

2-hydroxy-4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-6-methylbenzoic acid (PubChem CID 163039577) has the molecular formula C25H30O8 and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-hydroxy-4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-6-methylbenzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-6-methylbenzoic acid
PubChem CID163039577
Molecular FormulaC25H30O8
Molecular Weight458.51 g/mol
Exact Mass458.19
IUPAC Name2-hydroxy-4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-6-methylbenzoic acid
SMILESCCCCCCCC(=O)Cc1cc(OC)cc(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1
InChIInChI=1S/C25H30O8/c1-4-5-6-7-8-9-17(26)11-16-12-18(32-3)13-21(28)23(16)25(31)33-19-10-15(2)22(24(29)30)20(27)14-19/h10,12-14,27-28H,4-9,11H2,1-3H3,(H,29,30)
InChIKeyJUIOTWRVPCTDBX-UHFFFAOYSA-N
XLogP4.80
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-2-methoxy-6-(2-oxononyl)benzoic acid
CID 11734682
[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-(2-oxoheptyl)benzoic acid
CID 86198434
4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid
CID 162956402
(3-hydroxy-5-pentylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate
CID 139587132
4-[2-hexadecyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-2-hydroxy-6-methylbenzoic acid
CID 171356599
2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2,3-dimethoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid
CID 14408151
(3-hydroxy-5-methylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate
CID 170988671
1-(3,5-dimethoxyphenyl)heptadecan-2-one
CID 10916163
1-(2,6-dihydroxy-4-methoxyphenyl)pentan-1-one
CID 71367224
(4-butoxycarbonyl-3-hydroxy-5-methylphenyl) 2,4-dimethoxy-3,6-dimethylbenzoate
CID 10621830

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-6-methylbenzoic acid?
The IUPAC name of 2-hydroxy-4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-6-methylbenzoic acid (CID 163039577) is 2-hydroxy-4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-6-methylbenzoic acid.
What is the SMILES notation for 2-hydroxy-4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-6-methylbenzoic acid?
The canonical SMILES for 2-hydroxy-4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-6-methylbenzoic acid is CCCCCCCC(=O)Cc1cc(OC)cc(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1.
What is the InChIKey of 2-hydroxy-4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-6-methylbenzoic acid?
The InChIKey is JUIOTWRVPCTDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O8/c1-4-5-6-7-8-9-17(26)11-16-12-18(32-3)13-21(28)23(16)25(31)33-19-10-15(2)22(24(29)30)20(27)14-19/h10,12-14,27-28H,4-9,11H2,1-3H3,(H,29,30).
What are the key properties of 2-hydroxy-4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-6-methylbenzoic acid?
2-hydroxy-4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-6-methylbenzoic acid has a molecular weight of 458.51 g/mol, XLogP of 4.80, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-6-methylbenzoic acid is sourced from PubChem (CID 163039577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).