19-(1,2-dihydroxy-3-oxohexan-2-yl)-19-hydroxyheptatriacontane-18,20-dione

C43H82O6 — CID 87339005

IUPAC19-(1,2-dihydroxy-3-oxohexan-2-yl)-19-hydroxyheptatriacontane-18,20-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCCCCCCCC)C(O)(CO)C(=O)CCC
InChIInChI=1S/C43H82O6/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40(46)43(49,42(48,38-44)39(45)35-6-3)41(47)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h44,48-49H,4-38H2,1-3H3
InChIKeyXORWINYPRRFDKP-UHFFFAOYSA-N
MW695.12 g/mol
LogP11.47
Rot. Bonds39

About 19-(1,2-dihydroxy-3-oxohexan-2-yl)-19-hydroxyheptatriacontane-18,20-dione

19-(1,2-dihydroxy-3-oxohexan-2-yl)-19-hydroxyheptatriacontane-18,20-dione (PubChem CID 87339005) has the molecular formula C43H82O6 and a molecular weight of 695.12 g/mol. Its IUPAC name is 19-(1,2-dihydroxy-3-oxohexan-2-yl)-19-hydroxyheptatriacontane-18,20-dione.

Molecular Properties

Compound Name19-(1,2-dihydroxy-3-oxohexan-2-yl)-19-hydroxyheptatriacontane-18,20-dione
PubChem CID87339005
Molecular FormulaC43H82O6
Molecular Weight695.12 g/mol
Exact Mass694.61
IUPAC Name19-(1,2-dihydroxy-3-oxohexan-2-yl)-19-hydroxyheptatriacontane-18,20-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCCCCCCCC)C(O)(CO)C(=O)CCC
InChIInChI=1S/C43H82O6/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40(46)43(49,42(48,38-44)39(45)35-6-3)41(47)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h44,48-49H,4-38H2,1-3H3
InChIKeyXORWINYPRRFDKP-UHFFFAOYSA-N
XLogP11.47
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.12
LogP ≤ 511.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

8-heptanoyl-8,9-dihydroxy-9-(hydroxymethyl)hexadecane-7,10-dione
CID 87496374
11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione
CID 87559489
16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione
CID 87535938
17-hexadecanoyl-17,18-dihydroxy-18-(hydroxymethyl)hexatriacont-27-ene-16,19-dione
CID 90865737
18-hexadecanoyl-17,18-dihydroxy-17-(hydroxymethyl)hexatriaconta-27,30,33-triene-16,19-dione
CID 91471129
11,12-dihydroxy-11-(hydroxymethyl)-12-phosphanyldocosane-10,13-dione
CID 174201992
19,20-dihydroxy-19-(hydroxymethyl)-20-phosphanyloctatriacontane-18,21-dione
CID 87097637
15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
CID 87574450
1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one
CID 139653095
(2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid
CID 139659020
oxido-oxo-(1,2,3-trihydroxy-4-oxo-3-tetradecanoylheptadecan-2-yl)phosphanium
CID 174454763
phosphoric acid;(15R,16S)-15,16,17-trihydroxy-15-(hydroxymethyl)-16-tetradecanoylhentriacontane-14,18-dione
CID 162155548

Frequently Asked Questions

What is the IUPAC name of 19-(1,2-dihydroxy-3-oxohexan-2-yl)-19-hydroxyheptatriacontane-18,20-dione?
The IUPAC name of 19-(1,2-dihydroxy-3-oxohexan-2-yl)-19-hydroxyheptatriacontane-18,20-dione (CID 87339005) is 19-(1,2-dihydroxy-3-oxohexan-2-yl)-19-hydroxyheptatriacontane-18,20-dione.
What is the SMILES notation for 19-(1,2-dihydroxy-3-oxohexan-2-yl)-19-hydroxyheptatriacontane-18,20-dione?
The canonical SMILES for 19-(1,2-dihydroxy-3-oxohexan-2-yl)-19-hydroxyheptatriacontane-18,20-dione is CCCCCCCCCCCCCCCCCC(=O)C(O)(C(=O)CCCCCCCCCCCCCCCCC)C(O)(CO)C(=O)CCC.
What is the InChIKey of 19-(1,2-dihydroxy-3-oxohexan-2-yl)-19-hydroxyheptatriacontane-18,20-dione?
The InChIKey is XORWINYPRRFDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H82O6/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40(46)43(49,42(48,38-44)39(45)35-6-3)41(47)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h44,48-49H,4-38H2,1-3H3.
What are the key properties of 19-(1,2-dihydroxy-3-oxohexan-2-yl)-19-hydroxyheptatriacontane-18,20-dione?
19-(1,2-dihydroxy-3-oxohexan-2-yl)-19-hydroxyheptatriacontane-18,20-dione has a molecular weight of 695.12 g/mol, XLogP of 11.47, 39 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(1,2-dihydroxy-3-oxohexan-2-yl)-19-hydroxyheptatriacontane-18,20-dione is sourced from PubChem (CID 87339005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).