9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione

C64H124O10 — CID 88609250

IUPAC9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione
SMILESCCCCCCCCCCCCCCCCCCCC(=O)C(O)(CO)C(O)C(=O)CCCCCCC.CCCCCCCCCCCCCCCCCCCCCC(=O)C(O)(CO)C(O)C(=O)CCCCCCC
InChIInChI=1S/C33H64O5.C31H60O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-31(36)33(38,29-34)32(37)30(35)27-25-23-8-6-4-2;1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-29(34)31(36,27-32)30(35)28(33)25-23-21-8-6-4-2/h32,34,37-38H,3-29H2,1-2H3;30,32,35-36H,3-27H2,1-2H3
InChIKeyOGZBXPQFRFNRDJ-UHFFFAOYSA-N
MW1053.69 g/mol
LogP16.00
Rot. Bonds58

About 9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione

9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione (PubChem CID 88609250) has the molecular formula C64H124O10 and a molecular weight of 1053.69 g/mol. Its IUPAC name is 9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione.

Molecular Properties

Compound Name9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione
PubChem CID88609250
Molecular FormulaC64H124O10
Molecular Weight1053.69 g/mol
Exact Mass1052.92
IUPAC Name9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione
SMILESCCCCCCCCCCCCCCCCCCCC(=O)C(O)(CO)C(O)C(=O)CCCCCCC.CCCCCCCCCCCCCCCCCCCCCC(=O)C(O)(CO)C(O)C(=O)CCCCCCC
InChIInChI=1S/C33H64O5.C31H60O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-31(36)33(38,29-34)32(37)30(35)27-25-23-8-6-4-2;1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-29(34)31(36,27-32)30(35)28(33)25-23-21-8-6-4-2/h32,34,37-38H,3-29H2,1-2H3;30,32,35-36H,3-27H2,1-2H3
InChIKeyOGZBXPQFRFNRDJ-UHFFFAOYSA-N
XLogP16.00
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds58
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.69
LogP ≤ 516.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

7,8-dihydroxy-7-(hydroxymethyl)tetradecane-6,9-dione
CID 21462249
5,6-dihydroxy-5-(hydroxymethyl)dodecane-4,7-dione
CID 18920785
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
15,16-dihydroxy-15-(1-hydroxy-2-oxotridecyl)triacontane-14,17-dione
CID 87430061
19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione
CID 88510865
16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione
CID 18510098
phosphoric acid;(15R,16S)-15,16,17-trihydroxy-15-(hydroxymethyl)-16-tetradecanoylhentriacontane-14,18-dione
CID 162155548
15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
CID 87574450
8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione
CID 153455819
1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one
CID 139653095

Frequently Asked Questions

What is the IUPAC name of 9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione?
The IUPAC name of 9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione (CID 88609250) is 9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione.
What is the SMILES notation for 9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione?
The canonical SMILES for 9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione is CCCCCCCCCCCCCCCCCCCC(=O)C(O)(CO)C(O)C(=O)CCCCCCC.CCCCCCCCCCCCCCCCCCCCCC(=O)C(O)(CO)C(O)C(=O)CCCCCCC.
What is the InChIKey of 9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione?
The InChIKey is OGZBXPQFRFNRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64O5.C31H60O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-31(36)33(38,29-34)32(37)30(35)27-25-23-8-6-4-2;1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-29(34)31(36,27-32)30(35)28(33)25-23-21-8-6-4-2/h32,34,37-38H,3-29H2,1-2H3;30,32,35-36H,3-27H2,1-2H3.
What are the key properties of 9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione?
9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione has a molecular weight of 1053.69 g/mol, XLogP of 16.00, 58 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione is sourced from PubChem (CID 88609250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).