6,13,24,31-tetrahydroxyhexatriacontane-8,15,22,29-tetrone

C36H66O8 — CID 163056640

IUPAC6,13,24,31-tetrahydroxyhexatriacontane-8,15,22,29-tetrone
SMILESCCCCCC(O)CC(=O)CCCCC(O)CC(=O)CCCCCCC(=O)CC(O)CCCCC(=O)CC(O)CCCCC
InChIInChI=1S/C36H66O8/c1-3-5-9-17-29(37)25-33(41)21-13-15-23-35(43)27-31(39)19-11-7-8-12-20-32(40)28-36(44)24-16-14-22-34(42)26-30(38)18-10-6-4-2/h29-30,35-38,43-44H,3-28H2,1-2H3
InChIKeyOQNUEGRNUAWICA-UHFFFAOYSA-N
MW626.92 g/mol
LogP6.89
Rot. Bonds33

About 6,13,24,31-tetrahydroxyhexatriacontane-8,15,22,29-tetrone

6,13,24,31-tetrahydroxyhexatriacontane-8,15,22,29-tetrone (PubChem CID 163056640) has the molecular formula C36H66O8 and a molecular weight of 626.92 g/mol. Its IUPAC name is 6,13,24,31-tetrahydroxyhexatriacontane-8,15,22,29-tetrone.

Molecular Properties

Compound Name6,13,24,31-tetrahydroxyhexatriacontane-8,15,22,29-tetrone
PubChem CID163056640
Molecular FormulaC36H66O8
Molecular Weight626.92 g/mol
Exact Mass626.48
IUPAC Name6,13,24,31-tetrahydroxyhexatriacontane-8,15,22,29-tetrone
SMILESCCCCCC(O)CC(=O)CCCCC(O)CC(=O)CCCCCCC(=O)CC(O)CCCCC(=O)CC(O)CCCCC
InChIInChI=1S/C36H66O8/c1-3-5-9-17-29(37)25-33(41)21-13-15-23-35(43)27-31(39)19-11-7-8-12-20-32(40)28-36(44)24-16-14-22-34(42)26-30(38)18-10-6-4-2/h29-30,35-38,43-44H,3-28H2,1-2H3
InChIKeyOQNUEGRNUAWICA-UHFFFAOYSA-N
XLogP6.89
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.92
LogP ≤ 56.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

11-hydroxynonadecan-9-one
CID 100944351
6-hydroxypentacosan-8-one
CID 131751819
4-hydroxytricosan-6-one
CID 131751829
methyl 10-hydroxy-12-oxooctadecanoate
CID 101174504
(22S)-22-hydroxytetratriacontan-13-one
CID 162898768
25-hydroxyhexatetracontan-21-one
CID 163029416
(3R)-3-hydroxytriacontan-11-one
CID 163074404
(10S)-10-hydroxyhentriacontan-4-one
CID 162996297
(5S)-5-hydroxydecan-3-one
CID 102362310
(5R)-5-hydroxyhentriacontane-14,16-dione
CID 162890946
1,2-dihydroxyhexacosan-4-one;hydrate
CID 141328016
heptadecan-2-one;hexadecan-2-one;10-hydroxyheptadecan-2-one;11-hydroxyheptadecan-2-one;pentadecan-2-one
CID 163962399

Frequently Asked Questions

What is the IUPAC name of 6,13,24,31-tetrahydroxyhexatriacontane-8,15,22,29-tetrone?
The IUPAC name of 6,13,24,31-tetrahydroxyhexatriacontane-8,15,22,29-tetrone (CID 163056640) is 6,13,24,31-tetrahydroxyhexatriacontane-8,15,22,29-tetrone.
What is the SMILES notation for 6,13,24,31-tetrahydroxyhexatriacontane-8,15,22,29-tetrone?
The canonical SMILES for 6,13,24,31-tetrahydroxyhexatriacontane-8,15,22,29-tetrone is CCCCCC(O)CC(=O)CCCCC(O)CC(=O)CCCCCCC(=O)CC(O)CCCCC(=O)CC(O)CCCCC.
What is the InChIKey of 6,13,24,31-tetrahydroxyhexatriacontane-8,15,22,29-tetrone?
The InChIKey is OQNUEGRNUAWICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66O8/c1-3-5-9-17-29(37)25-33(41)21-13-15-23-35(43)27-31(39)19-11-7-8-12-20-32(40)28-36(44)24-16-14-22-34(42)26-30(38)18-10-6-4-2/h29-30,35-38,43-44H,3-28H2,1-2H3.
What are the key properties of 6,13,24,31-tetrahydroxyhexatriacontane-8,15,22,29-tetrone?
6,13,24,31-tetrahydroxyhexatriacontane-8,15,22,29-tetrone has a molecular weight of 626.92 g/mol, XLogP of 6.89, 33 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13,24,31-tetrahydroxyhexatriacontane-8,15,22,29-tetrone is sourced from PubChem (CID 163056640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).