2,2-bis(3,4,5-trihydroxybenzoyl)octadec-9-enoic acid

C32H42O10 — CID 172998334

IUPAC2,2-bis(3,4,5-trihydroxybenzoyl)octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCC(C(=O)O)(C(=O)c1cc(O)c(O)c(O)c1)C(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C32H42O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-32(31(41)42,29(39)21-17-23(33)27(37)24(34)18-21)30(40)22-19-25(35)28(38)26(36)20-22/h9-10,17-20,33-38H,2-8,11-16H2,1H3,(H,41,42)
InChIKeyLOSXKRHONHSQHZ-UHFFFAOYSA-N
MW586.68 g/mol
LogP6.70
Rot. Bonds19

About 2,2-bis(3,4,5-trihydroxybenzoyl)octadec-9-enoic acid

2,2-bis(3,4,5-trihydroxybenzoyl)octadec-9-enoic acid (PubChem CID 172998334) has the molecular formula C32H42O10 and a molecular weight of 586.68 g/mol. Its IUPAC name is 2,2-bis(3,4,5-trihydroxybenzoyl)octadec-9-enoic acid.

Molecular Properties

Compound Name2,2-bis(3,4,5-trihydroxybenzoyl)octadec-9-enoic acid
PubChem CID172998334
Molecular FormulaC32H42O10
Molecular Weight586.68 g/mol
Exact Mass586.28
IUPAC Name2,2-bis(3,4,5-trihydroxybenzoyl)octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCC(C(=O)O)(C(=O)c1cc(O)c(O)c(O)c1)C(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C32H42O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-32(31(41)42,29(39)21-17-23(33)27(37)24(34)18-21)30(40)22-19-25(35)28(38)26(36)20-22/h9-10,17-20,33-38H,2-8,11-16H2,1H3,(H,41,42)
InChIKeyLOSXKRHONHSQHZ-UHFFFAOYSA-N
XLogP6.70
TPSA192.82 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 56.70
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

non-2-enyl 3,4,5-trihydroxybenzoate
CID 90904122
[(E)-undec-2-enyl] 3,4,5-trihydroxybenzoate
CID 24953498
tris((Z)-octadec-9-enoic acid);(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate
CID 175867698
oct-2-enyl 3,4,5-trihydroxybenzoate
CID 91144663
triacontane-1,1,1-tricarboxylic acid
CID 141175641
octadecane-1,1,1-tricarboxylic acid
CID 57231234
2-methyl-2-octadeca-9,12-dienylpropanedioic acid
CID 173462523
[(1E,3E)-nona-1,3-dienyl] 3,4,5-trihydroxybenzoate
CID 87719994
(11Z,14Z)-2-amino-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoic acid
CID 146620095
carbonic acid;(Z)-octadec-9-ene
CID 87599003
(Z)-2-(2-aminoethyl)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enoic acid
CID 87287702
3-dec-2-enyl-4-hydroxybenzoic acid
CID 158619955

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(3,4,5-trihydroxybenzoyl)octadec-9-enoic acid?
The IUPAC name of 2,2-bis(3,4,5-trihydroxybenzoyl)octadec-9-enoic acid (CID 172998334) is 2,2-bis(3,4,5-trihydroxybenzoyl)octadec-9-enoic acid.
What is the SMILES notation for 2,2-bis(3,4,5-trihydroxybenzoyl)octadec-9-enoic acid?
The canonical SMILES for 2,2-bis(3,4,5-trihydroxybenzoyl)octadec-9-enoic acid is CCCCCCCCC=CCCCCCCC(C(=O)O)(C(=O)c1cc(O)c(O)c(O)c1)C(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 2,2-bis(3,4,5-trihydroxybenzoyl)octadec-9-enoic acid?
The InChIKey is LOSXKRHONHSQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-32(31(41)42,29(39)21-17-23(33)27(37)24(34)18-21)30(40)22-19-25(35)28(38)26(36)20-22/h9-10,17-20,33-38H,2-8,11-16H2,1H3,(H,41,42).
What are the key properties of 2,2-bis(3,4,5-trihydroxybenzoyl)octadec-9-enoic acid?
2,2-bis(3,4,5-trihydroxybenzoyl)octadec-9-enoic acid has a molecular weight of 586.68 g/mol, XLogP of 6.70, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3,4,5-trihydroxybenzoyl)octadec-9-enoic acid is sourced from PubChem (CID 172998334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).