19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one

C37H72O4 — CID 54486383

IUPAC19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(O)(CCCCCCCCCCCCCCCC)C(O)CO
InChIInChI=1S/C37H72O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-35(39)37(41,36(40)34-38)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,36,38,40-41H,3-16,18,20-34H2,1-2H3
InChIKeyXSPPSQBMWYXQAH-UHFFFAOYSA-N
MW580.98 g/mol
LogP10.55
Rot. Bonds33

About 19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one

19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one (PubChem CID 54486383) has the molecular formula C37H72O4 and a molecular weight of 580.98 g/mol. Its IUPAC name is 19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one.

Molecular Properties

Compound Name19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one
PubChem CID54486383
Molecular FormulaC37H72O4
Molecular Weight580.98 g/mol
Exact Mass580.54
IUPAC Name19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(O)(CCCCCCCCCCCCCCCC)C(O)CO
InChIInChI=1S/C37H72O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-35(39)37(41,36(40)34-38)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,36,38,40-41H,3-16,18,20-34H2,1-2H3
InChIKeyXSPPSQBMWYXQAH-UHFFFAOYSA-N
XLogP10.55
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.98
LogP ≤ 510.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one
CID 160625348
oxo-(1,2,3-trihydroxy-4-oxohenicos-12-en-3-yl)phosphanium
CID 173152310
11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione
CID 173393318
7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione
CID 173284622
(15E,18E,21E)-9,10-dihydroxy-10-(hydroxymethyl)triaconta-15,18,21-triene-8,11-dione
CID 87472819
11-(1,2-dihydroxyethyl)-11-hydroxyhenicos-8-ene-10,12-dione
CID 173393315
(Z)-19-(1,2-dihydroxyethyl)-19-phosphanyloxyheptatriacont-9-ene-18,20-dione
CID 174155278
(9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione
CID 170434122
(10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one
CID 87516327
3-(1,2-dihydroxyethyl)-3-hydroxynonadecan-2-one
CID 54421569
19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one
CID 173370329
2,3-dihydroxy-2-[(Z)-nonadec-9-enyl]butanedioic acid
CID 141495778

Frequently Asked Questions

What is the IUPAC name of 19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one?
The IUPAC name of 19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one (CID 54486383) is 19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one.
What is the SMILES notation for 19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one?
The canonical SMILES for 19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one is CCCCCCCCC=CCCCCCCCC(=O)C(O)(CCCCCCCCCCCCCCCC)C(O)CO.
What is the InChIKey of 19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one?
The InChIKey is XSPPSQBMWYXQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-35(39)37(41,36(40)34-38)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,36,38,40-41H,3-16,18,20-34H2,1-2H3.
What are the key properties of 19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one?
19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one has a molecular weight of 580.98 g/mol, XLogP of 10.55, 33 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one is sourced from PubChem (CID 54486383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).