2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-propylbenzoic acid

C23H28O7 — CID 15559746

IUPAC2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-propylbenzoic acid
SMILESCCCCCc1cc(OC)cc(O)c1C(=O)Oc1cc(O)c(C(=O)O)c(CCC)c1
InChIInChI=1S/C23H28O7/c1-4-6-7-9-15-10-16(29-3)12-19(25)21(15)23(28)30-17-11-14(8-5-2)20(22(26)27)18(24)13-17/h10-13,24-25H,4-9H2,1-3H3,(H,26,27)
InChIKeyQXDIHIOKSGGXLD-UHFFFAOYSA-N
MW416.47 g/mol
LogP4.71
Rot. Bonds10

About 2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-propylbenzoic acid

2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-propylbenzoic acid (PubChem CID 15559746) has the molecular formula C23H28O7 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-propylbenzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-propylbenzoic acid
PubChem CID15559746
Molecular FormulaC23H28O7
Molecular Weight416.47 g/mol
Exact Mass416.18
IUPAC Name2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-propylbenzoic acid
SMILESCCCCCc1cc(OC)cc(O)c1C(=O)Oc1cc(O)c(C(=O)O)c(CCC)c1
InChIInChI=1S/C23H28O7/c1-4-6-7-9-15-10-16(29-3)12-19(25)21(15)23(28)30-17-11-14(8-5-2)20(22(26)27)18(24)13-17/h10-13,24-25H,4-9H2,1-3H3,(H,26,27)
InChIKeyQXDIHIOKSGGXLD-UHFFFAOYSA-N
XLogP4.71
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(3-hydroxy-5-pentylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate
CID 139587132
4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-heptyl-6-hydroxybenzoic acid
CID 162956402
(3-hydroxy-5-methylphenyl) 2-hydroxy-4-methoxy-6-propylbenzoate
CID 170988671
4-(3-chloro-2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-2-hydroxy-6-propylbenzoic acid
CID 138756189
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
2,4-dimethoxy-6-pentylbenzoic acid
CID 12658769
methyl 2,3-dihydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-propylbenzoate
CID 53440872
(3-hydroxy-4-methoxycarbonyl-5-pentylphenyl) 3,5-dichloro-2,4-dihydroxy-6-pentylbenzoate
CID 162844945
4-(3,5-dichloro-2,4-dihydroxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid
CID 602882
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930
3-(2,4-dihydroxy-6-propylbenzoyl)oxy-2-hydroxy-4-methoxy-6-propylbenzoic acid
CID 53439657

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-propylbenzoic acid?
The IUPAC name of 2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-propylbenzoic acid (CID 15559746) is 2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-propylbenzoic acid.
What is the SMILES notation for 2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-propylbenzoic acid?
The canonical SMILES for 2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-propylbenzoic acid is CCCCCc1cc(OC)cc(O)c1C(=O)Oc1cc(O)c(C(=O)O)c(CCC)c1.
What is the InChIKey of 2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-propylbenzoic acid?
The InChIKey is QXDIHIOKSGGXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O7/c1-4-6-7-9-15-10-16(29-3)12-19(25)21(15)23(28)30-17-11-14(8-5-2)20(22(26)27)18(24)13-17/h10-13,24-25H,4-9H2,1-3H3,(H,26,27).
What are the key properties of 2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-propylbenzoic acid?
2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-propylbenzoic acid has a molecular weight of 416.47 g/mol, XLogP of 4.71, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-propylbenzoic acid is sourced from PubChem (CID 15559746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).