[3-hydroxy-4-methoxycarbonyl-5-(2-oxononyl)phenyl] 2,4-dihydroxy-6-(2-oxononyl)benzoate

C33H44O9 — CID 162848663

IUPAC[3-hydroxy-4-methoxycarbonyl-5-(2-oxononyl)phenyl] 2,4-dihydroxy-6-(2-oxononyl)benzoate
SMILESCCCCCCCC(=O)Cc1cc(OC(=O)c2c(O)cc(O)cc2CC(=O)CCCCCCC)cc(O)c1C(=O)OC
InChIInChI=1S/C33H44O9/c1-4-6-8-10-12-14-24(34)16-22-18-26(36)20-28(37)31(22)33(40)42-27-19-23(30(29(38)21-27)32(39)41-3)17-25(35)15-13-11-9-7-5-2/h18-21,36-38H,4-17H2,1-3H3
InChIKeyFPYNSSALAAGOIU-UHFFFAOYSA-N
MW584.71 g/mol
LogP6.75
Rot. Bonds19

About [3-hydroxy-4-methoxycarbonyl-5-(2-oxononyl)phenyl] 2,4-dihydroxy-6-(2-oxononyl)benzoate

[3-hydroxy-4-methoxycarbonyl-5-(2-oxononyl)phenyl] 2,4-dihydroxy-6-(2-oxononyl)benzoate (PubChem CID 162848663) has the molecular formula C33H44O9 and a molecular weight of 584.71 g/mol. Its IUPAC name is [3-hydroxy-4-methoxycarbonyl-5-(2-oxononyl)phenyl] 2,4-dihydroxy-6-(2-oxononyl)benzoate.

Molecular Properties

Compound Name[3-hydroxy-4-methoxycarbonyl-5-(2-oxononyl)phenyl] 2,4-dihydroxy-6-(2-oxononyl)benzoate
PubChem CID162848663
Molecular FormulaC33H44O9
Molecular Weight584.71 g/mol
Exact Mass584.30
IUPAC Name[3-hydroxy-4-methoxycarbonyl-5-(2-oxononyl)phenyl] 2,4-dihydroxy-6-(2-oxononyl)benzoate
SMILESCCCCCCCC(=O)Cc1cc(OC(=O)c2c(O)cc(O)cc2CC(=O)CCCCCCC)cc(O)c1C(=O)OC
InChIInChI=1S/C33H44O9/c1-4-6-8-10-12-14-24(34)16-22-18-26(36)20-28(37)31(22)33(40)42-27-19-23(30(29(38)21-27)32(39)41-3)17-25(35)15-13-11-9-7-5-2/h18-21,36-38H,4-17H2,1-3H3
InChIKeyFPYNSSALAAGOIU-UHFFFAOYSA-N
XLogP6.75
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.71
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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
4-[2-hydroxy-4-methoxy-6-(2-oxononyl)benzoyl]oxy-2-methoxy-6-(2-oxononyl)benzoic acid
CID 11734682
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930
(3-hydroxy-4-methoxycarbonyl-5-pentylphenyl) 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoate
CID 162844945
4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid
CID 162956402
2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid
CID 10589878
(3-hydroxy-5-pentylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate
CID 139587132
1-(2,4-dihydroxyphenyl)undecan-2-one
CID 21116378
[3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate
CID 10096758
2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-propylbenzoic acid
CID 15559746
1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
(2,4,6-trihydroxyphenyl) hexadecanoate
CID 70607644

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-methoxycarbonyl-5-(2-oxononyl)phenyl] 2,4-dihydroxy-6-(2-oxononyl)benzoate?
The IUPAC name of [3-hydroxy-4-methoxycarbonyl-5-(2-oxononyl)phenyl] 2,4-dihydroxy-6-(2-oxononyl)benzoate (CID 162848663) is [3-hydroxy-4-methoxycarbonyl-5-(2-oxononyl)phenyl] 2,4-dihydroxy-6-(2-oxononyl)benzoate.
What is the SMILES notation for [3-hydroxy-4-methoxycarbonyl-5-(2-oxononyl)phenyl] 2,4-dihydroxy-6-(2-oxononyl)benzoate?
The canonical SMILES for [3-hydroxy-4-methoxycarbonyl-5-(2-oxononyl)phenyl] 2,4-dihydroxy-6-(2-oxononyl)benzoate is CCCCCCCC(=O)Cc1cc(OC(=O)c2c(O)cc(O)cc2CC(=O)CCCCCCC)cc(O)c1C(=O)OC.
What is the InChIKey of [3-hydroxy-4-methoxycarbonyl-5-(2-oxononyl)phenyl] 2,4-dihydroxy-6-(2-oxononyl)benzoate?
The InChIKey is FPYNSSALAAGOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O9/c1-4-6-8-10-12-14-24(34)16-22-18-26(36)20-28(37)31(22)33(40)42-27-19-23(30(29(38)21-27)32(39)41-3)17-25(35)15-13-11-9-7-5-2/h18-21,36-38H,4-17H2,1-3H3.
What are the key properties of [3-hydroxy-4-methoxycarbonyl-5-(2-oxononyl)phenyl] 2,4-dihydroxy-6-(2-oxononyl)benzoate?
[3-hydroxy-4-methoxycarbonyl-5-(2-oxononyl)phenyl] 2,4-dihydroxy-6-(2-oxononyl)benzoate has a molecular weight of 584.71 g/mol, XLogP of 6.75, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-methoxycarbonyl-5-(2-oxononyl)phenyl] 2,4-dihydroxy-6-(2-oxononyl)benzoate is sourced from PubChem (CID 162848663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).