11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione

C33H62O6 — CID 87559489

IUPAC11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione
SMILESCCCCCCCCCC(=O)C(O)(CO)C(O)(C(=O)CCCCCCCCC)C(=O)CCCCCCCCC
InChIInChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-29(35)32(38,28-34)33(39,30(36)26-23-20-17-14-11-8-5-2)31(37)27-24-21-18-15-12-9-6-3/h34,38-39H,4-28H2,1-3H3
InChIKeyUGGPTGOQJZQQOJ-UHFFFAOYSA-N
MW554.85 g/mol
LogP7.57
Rot. Bonds29

About 11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione

11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione (PubChem CID 87559489) has the molecular formula C33H62O6 and a molecular weight of 554.85 g/mol. Its IUPAC name is 11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione.

Molecular Properties

Compound Name11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione
PubChem CID87559489
Molecular FormulaC33H62O6
Molecular Weight554.85 g/mol
Exact Mass554.45
IUPAC Name11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione
SMILESCCCCCCCCCC(=O)C(O)(CO)C(O)(C(=O)CCCCCCCCC)C(=O)CCCCCCCCC
InChIInChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-29(35)32(38,28-34)33(39,30(36)26-23-20-17-14-11-8-5-2)31(37)27-24-21-18-15-12-9-6-3/h34,38-39H,4-28H2,1-3H3
InChIKeyUGGPTGOQJZQQOJ-UHFFFAOYSA-N
XLogP7.57
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.85
LogP ≤ 57.57
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
16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione
CID 87535938
19-(1,2-dihydroxy-3-oxohexan-2-yl)-19-hydroxyheptatriacontane-18,20-dione
CID 87339005
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 11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione?
The IUPAC name of 11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione (CID 87559489) is 11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione.
What is the SMILES notation for 11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione?
The canonical SMILES for 11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione is CCCCCCCCCC(=O)C(O)(CO)C(O)(C(=O)CCCCCCCCC)C(=O)CCCCCCCCC.
What is the InChIKey of 11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione?
The InChIKey is UGGPTGOQJZQQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-29(35)32(38,28-34)33(39,30(36)26-23-20-17-14-11-8-5-2)31(37)27-24-21-18-15-12-9-6-3/h34,38-39H,4-28H2,1-3H3.
What are the key properties of 11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione?
11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione has a molecular weight of 554.85 g/mol, XLogP of 7.57, 29 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione is sourced from PubChem (CID 87559489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).