2-(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoic acid;octadec-9-enoic acid

C42H80O8 — CID 173315364

IUPAC2-(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoic acid;octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.O=C(O)C(CCCCCCC=CCCCCCCCCCC(O)CO)CC(O)CO
InChIInChI=1S/C24H46O6.C18H34O2/c25-19-22(27)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21(24(29)30)18-23(28)20-26;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2,4,21-23,25-28H,1,3,5-20H2,(H,29,30);9-10H,2-8,11-17H2,1H3,(H,19,20)
InChIKeyLGUPPEUYDZGWBL-UHFFFAOYSA-N
MW713.09 g/mol
LogP10.30
Rot. Bonds37

About 2-(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoic acid;octadec-9-enoic acid

2-(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoic acid;octadec-9-enoic acid (PubChem CID 173315364) has the molecular formula C42H80O8 and a molecular weight of 713.09 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoic acid;octadec-9-enoic acid.

Molecular Properties

Compound Name2-(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoic acid;octadec-9-enoic acid
PubChem CID173315364
Molecular FormulaC42H80O8
Molecular Weight713.09 g/mol
Exact Mass712.59
IUPAC Name2-(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoic acid;octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.O=C(O)C(CCCCCCC=CCCCCCCCCCC(O)CO)CC(O)CO
InChIInChI=1S/C24H46O6.C18H34O2/c25-19-22(27)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21(24(29)30)18-23(28)20-26;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2,4,21-23,25-28H,1,3,5-20H2,(H,29,30);9-10H,2-8,11-17H2,1H3,(H,19,20)
InChIKeyLGUPPEUYDZGWBL-UHFFFAOYSA-N
XLogP10.30
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.09
LogP ≤ 510.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoic acid;octadec-9-enoic acid with MolForge

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Related Compounds

(Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid
CID 158902601
(Z,12R)-2-(2,3-dihydroxypropyl)-12-hydroxyoctadec-9-enoic acid
CID 87293567
(12R)-2-(2,3-dihydroxypropyl)-12-hydroxyoctadec-9-enoic acid
CID 54250434
(Z)-20-(2,3-dihydroxypropyl)-19-pentadecylhenicos-9-enedioic acid
CID 129216162
2-(2,3-dihydroxypropyl)hexadecanoic acid;2,3-dihydroxypropyl (Z)-hexadec-9-enoate
CID 175891795
decakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 158491758
(Z)-8-hydroxytetracos-15-enoic acid
CID 161317669
octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 159051686
propane-1,2,3-triol;tris(tetradec-6-enoic acid)
CID 173409589
14-hydroxydotriacont-20-enoic acid
CID 168720018
tris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol)
CID 160707384
2-(2,3-dihydroxypropyl)icosanedioic acid
CID 175059553

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoic acid;octadec-9-enoic acid?
The IUPAC name of 2-(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoic acid;octadec-9-enoic acid (CID 173315364) is 2-(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoic acid;octadec-9-enoic acid.
What is the SMILES notation for 2-(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoic acid;octadec-9-enoic acid?
The canonical SMILES for 2-(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoic acid;octadec-9-enoic acid is CCCCCCCCC=CCCCCCCCC(=O)O.O=C(O)C(CCCCCCC=CCCCCCCCCCC(O)CO)CC(O)CO.
What is the InChIKey of 2-(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoic acid;octadec-9-enoic acid?
The InChIKey is LGUPPEUYDZGWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O6.C18H34O2/c25-19-22(27)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21(24(29)30)18-23(28)20-26;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2,4,21-23,25-28H,1,3,5-20H2,(H,29,30);9-10H,2-8,11-17H2,1H3,(H,19,20).
What are the key properties of 2-(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoic acid;octadec-9-enoic acid?
2-(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoic acid;octadec-9-enoic acid has a molecular weight of 713.09 g/mol, XLogP of 10.30, 37 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropyl)-20,21-dihydroxyhenicos-9-enoic acid;octadec-9-enoic acid is sourced from PubChem (CID 173315364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).