dodecyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxy-2-octylbenzoic acid

C34H52O10 — CID 135284944

IUPACdodecyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxy-2-octylbenzoic acid
SMILESCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1.CCCCCCCCc1c(C(=O)O)cc(O)c(O)c1O
InChIInChI=1S/C19H30O5.C15H22O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15;1-2-3-4-5-6-7-8-10-11(15(19)20)9-12(16)14(18)13(10)17/h13-14,20-22H,2-12H2,1H3;9,16-18H,2-8H2,1H3,(H,19,20)
InChIKeyOVMZLNAVQVSQMU-UHFFFAOYSA-N
MW620.78 g/mol
LogP8.29
Rot. Bonds20

About dodecyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxy-2-octylbenzoic acid

dodecyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxy-2-octylbenzoic acid (PubChem CID 135284944) has the molecular formula C34H52O10 and a molecular weight of 620.78 g/mol. Its IUPAC name is dodecyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxy-2-octylbenzoic acid.

Molecular Properties

Compound Namedodecyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxy-2-octylbenzoic acid
PubChem CID135284944
Molecular FormulaC34H52O10
Molecular Weight620.78 g/mol
Exact Mass620.36
IUPAC Namedodecyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxy-2-octylbenzoic acid
SMILESCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1.CCCCCCCCc1c(C(=O)O)cc(O)c(O)c1O
InChIInChI=1S/C19H30O5.C15H22O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15;1-2-3-4-5-6-7-8-10-11(15(19)20)9-12(16)14(18)13(10)17/h13-14,20-22H,2-12H2,1H3;9,16-18H,2-8H2,1H3,(H,19,20)
InChIKeyOVMZLNAVQVSQMU-UHFFFAOYSA-N
XLogP8.29
TPSA184.98 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.78
LogP ≤ 58.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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

nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
docosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid
CID 88631477
dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate
CID 142060998
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
docosyl 3,4,5-trihydroxybenzoate;iron(2+);bis(octadecanoate)
CID 173397250
hexadecyl 3,5-dibutyl-4-hydroxybenzoate
CID 70821873
hexadecyl 2-(6-hexadecoxycarbonyl-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoate
CID 10898067
3-nonoxycarbonylbenzoic acid;2-octylbenzene-1,3-dicarboxylic acid
CID 175810336
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
hexyl 4-hydroxybenzoate;2-hexyl-4-hydroxybenzoic acid
CID 161294107
propyl 3,4,5-trihydroxybenzoate
CID 4947

Frequently Asked Questions

What is the IUPAC name of dodecyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxy-2-octylbenzoic acid?
The IUPAC name of dodecyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxy-2-octylbenzoic acid (CID 135284944) is dodecyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxy-2-octylbenzoic acid.
What is the SMILES notation for dodecyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxy-2-octylbenzoic acid?
The canonical SMILES for dodecyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxy-2-octylbenzoic acid is CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1.CCCCCCCCc1c(C(=O)O)cc(O)c(O)c1O.
What is the InChIKey of dodecyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxy-2-octylbenzoic acid?
The InChIKey is OVMZLNAVQVSQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5.C15H22O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15;1-2-3-4-5-6-7-8-10-11(15(19)20)9-12(16)14(18)13(10)17/h13-14,20-22H,2-12H2,1H3;9,16-18H,2-8H2,1H3,(H,19,20).
What are the key properties of dodecyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxy-2-octylbenzoic acid?
dodecyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxy-2-octylbenzoic acid has a molecular weight of 620.78 g/mol, XLogP of 8.29, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxy-2-octylbenzoic acid is sourced from PubChem (CID 135284944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).