4,5-didecyl-2,3-dihydroxy-6-propoxybenzoic acid

C30H52O5 — CID 87859114

IUPAC4,5-didecyl-2,3-dihydroxy-6-propoxybenzoic acid
SMILESCCCCCCCCCCc1c(O)c(O)c(C(=O)O)c(OCCC)c1CCCCCCCCCC
InChIInChI=1S/C30H52O5/c1-4-7-9-11-13-15-17-19-21-24-25(22-20-18-16-14-12-10-8-5-2)29(35-23-6-3)26(30(33)34)28(32)27(24)31/h31-32H,4-23H2,1-3H3,(H,33,34)
InChIKeyWCEWJPKSCSDLRP-UHFFFAOYSA-N
MW492.74 g/mol
LogP8.95
Rot. Bonds22

About 4,5-didecyl-2,3-dihydroxy-6-propoxybenzoic acid

4,5-didecyl-2,3-dihydroxy-6-propoxybenzoic acid (PubChem CID 87859114) has the molecular formula C30H52O5 and a molecular weight of 492.74 g/mol. Its IUPAC name is 4,5-didecyl-2,3-dihydroxy-6-propoxybenzoic acid.

Molecular Properties

Compound Name4,5-didecyl-2,3-dihydroxy-6-propoxybenzoic acid
PubChem CID87859114
Molecular FormulaC30H52O5
Molecular Weight492.74 g/mol
Exact Mass492.38
IUPAC Name4,5-didecyl-2,3-dihydroxy-6-propoxybenzoic acid
SMILESCCCCCCCCCCc1c(O)c(O)c(C(=O)O)c(OCCC)c1CCCCCCCCCC
InChIInChI=1S/C30H52O5/c1-4-7-9-11-13-15-17-19-21-24-25(22-20-18-16-14-12-10-8-5-2)29(35-23-6-3)26(30(33)34)28(32)27(24)31/h31-32H,4-23H2,1-3H3,(H,33,34)
InChIKeyWCEWJPKSCSDLRP-UHFFFAOYSA-N
XLogP8.95
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.74
LogP ≤ 58.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid
CID 87859140
4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid
CID 87859542
2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid
CID 87860667
2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid
CID 87860140
3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid
CID 87859692
2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid
CID 87859914
(2,3-dihexyl-6-hydroxy-4,5-dipropoxyphenyl) hydrogen carbonate
CID 87860372
4-heptoxy-3-heptylperoxy-2-hydroxy-5,6-di(nonyl)benzoic acid
CID 87860434
2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid
CID 87860666
2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid
CID 87860844
5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
CID 87860478
[2-butoxy-6-hydroxy-3,4,5-tri(nonyl)phenyl] hydrogen carbonate
CID 87860766

Frequently Asked Questions

What is the IUPAC name of 4,5-didecyl-2,3-dihydroxy-6-propoxybenzoic acid?
The IUPAC name of 4,5-didecyl-2,3-dihydroxy-6-propoxybenzoic acid (CID 87859114) is 4,5-didecyl-2,3-dihydroxy-6-propoxybenzoic acid.
What is the SMILES notation for 4,5-didecyl-2,3-dihydroxy-6-propoxybenzoic acid?
The canonical SMILES for 4,5-didecyl-2,3-dihydroxy-6-propoxybenzoic acid is CCCCCCCCCCc1c(O)c(O)c(C(=O)O)c(OCCC)c1CCCCCCCCCC.
What is the InChIKey of 4,5-didecyl-2,3-dihydroxy-6-propoxybenzoic acid?
The InChIKey is WCEWJPKSCSDLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O5/c1-4-7-9-11-13-15-17-19-21-24-25(22-20-18-16-14-12-10-8-5-2)29(35-23-6-3)26(30(33)34)28(32)27(24)31/h31-32H,4-23H2,1-3H3,(H,33,34).
What are the key properties of 4,5-didecyl-2,3-dihydroxy-6-propoxybenzoic acid?
4,5-didecyl-2,3-dihydroxy-6-propoxybenzoic acid has a molecular weight of 492.74 g/mol, XLogP of 8.95, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-didecyl-2,3-dihydroxy-6-propoxybenzoic acid is sourced from PubChem (CID 87859114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).