3-(3,7-dihydroxy-3,7-dimethyloctyl)-2,4-dihydroxy-6-pentylbenzoic acid

C22H36O6 — CID 167425407

IUPAC3-(3,7-dihydroxy-3,7-dimethyloctyl)-2,4-dihydroxy-6-pentylbenzoic acid
SMILESCCCCCc1cc(O)c(CCC(C)(O)CCCC(C)(C)O)c(O)c1C(=O)O
InChIInChI=1S/C22H36O6/c1-5-6-7-9-15-14-17(23)16(19(24)18(15)20(25)26)10-13-22(4,28)12-8-11-21(2,3)27/h14,23-24,27-28H,5-13H2,1-4H3,(H,25,26)
InChIKeyZDARKKXFNKIGTC-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.15
Rot. Bonds12

About 3-(3,7-dihydroxy-3,7-dimethyloctyl)-2,4-dihydroxy-6-pentylbenzoic acid

3-(3,7-dihydroxy-3,7-dimethyloctyl)-2,4-dihydroxy-6-pentylbenzoic acid (PubChem CID 167425407) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is 3-(3,7-dihydroxy-3,7-dimethyloctyl)-2,4-dihydroxy-6-pentylbenzoic acid.

Molecular Properties

Compound Name3-(3,7-dihydroxy-3,7-dimethyloctyl)-2,4-dihydroxy-6-pentylbenzoic acid
PubChem CID167425407
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name3-(3,7-dihydroxy-3,7-dimethyloctyl)-2,4-dihydroxy-6-pentylbenzoic acid
SMILESCCCCCc1cc(O)c(CCC(C)(O)CCCC(C)(C)O)c(O)c1C(=O)O
InChIInChI=1S/C22H36O6/c1-5-6-7-9-15-14-17(23)16(19(24)18(15)20(25)26)10-13-22(4,28)12-8-11-21(2,3)27/h14,23-24,27-28H,5-13H2,1-4H3,(H,25,26)
InChIKeyZDARKKXFNKIGTC-UHFFFAOYSA-N
XLogP4.15
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

magnesium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid
CID 71510865
2,3-dihydroxy-5,6-dioctylbenzoic acid
CID 87859104
calcium 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 71508899
3-[(2E,6Z)-3,7-dimethylnona-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 167482975
2,4-dihydroxy-6-pentyl-3-(3,4,7-trimethylocta-2,6-dienyl)benzoic acid
CID 167443282
6-decyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzoic acid
CID 142464474
2,4-dihydroxy-6-pentyl-3-[(2,4,4-trimethylcyclohexen-1-yl)methyl]benzoic acid
CID 170366459
2,6-dihydroxy-3-pentylbenzoic acid
CID 91382378
5-butyl-2,3-dihydroxyterephthalic acid
CID 23223961
2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 167708761
sodium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoate
CID 71510863
2,3-dihydroxy-6-nonoxy-5-octylbenzoic acid
CID 87860647

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dihydroxy-3,7-dimethyloctyl)-2,4-dihydroxy-6-pentylbenzoic acid?
The IUPAC name of 3-(3,7-dihydroxy-3,7-dimethyloctyl)-2,4-dihydroxy-6-pentylbenzoic acid (CID 167425407) is 3-(3,7-dihydroxy-3,7-dimethyloctyl)-2,4-dihydroxy-6-pentylbenzoic acid.
What is the SMILES notation for 3-(3,7-dihydroxy-3,7-dimethyloctyl)-2,4-dihydroxy-6-pentylbenzoic acid?
The canonical SMILES for 3-(3,7-dihydroxy-3,7-dimethyloctyl)-2,4-dihydroxy-6-pentylbenzoic acid is CCCCCc1cc(O)c(CCC(C)(O)CCCC(C)(C)O)c(O)c1C(=O)O.
What is the InChIKey of 3-(3,7-dihydroxy-3,7-dimethyloctyl)-2,4-dihydroxy-6-pentylbenzoic acid?
The InChIKey is ZDARKKXFNKIGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O6/c1-5-6-7-9-15-14-17(23)16(19(24)18(15)20(25)26)10-13-22(4,28)12-8-11-21(2,3)27/h14,23-24,27-28H,5-13H2,1-4H3,(H,25,26).
What are the key properties of 3-(3,7-dihydroxy-3,7-dimethyloctyl)-2,4-dihydroxy-6-pentylbenzoic acid?
3-(3,7-dihydroxy-3,7-dimethyloctyl)-2,4-dihydroxy-6-pentylbenzoic acid has a molecular weight of 396.52 g/mol, XLogP of 4.15, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dihydroxy-3,7-dimethyloctyl)-2,4-dihydroxy-6-pentylbenzoic acid is sourced from PubChem (CID 167425407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).