15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione

C30H58O4 — CID 87574450

IUPAC15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
SMILESCCCCCCCCCCCCCC(=O)C(O)(CO)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C30H58O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-28(32)30(34,27-31)29(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h31,34H,3-27H2,1-2H3
InChIKeyJYSQHAVGXXBDKG-UHFFFAOYSA-N
MW482.79 g/mol
LogP8.25
Rot. Bonds27

About 15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione

15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione (PubChem CID 87574450) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is 15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione.

Molecular Properties

Compound Name15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
PubChem CID87574450
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Name15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
SMILESCCCCCCCCCCCCCC(=O)C(O)(CO)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C30H58O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-28(32)30(34,27-31)29(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h31,34H,3-27H2,1-2H3
InChIKeyJYSQHAVGXXBDKG-UHFFFAOYSA-N
XLogP8.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

16-hydroxy-16-(hydroxymethyl)triacontane-14,15,17-trione
CID 18699644
3,3,5-trihydroxy-5-(hydroxymethyl)tricosane-4,6-dione
CID 141156750
1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one
CID 139653095
(4S)-4-ethyl-4-hydroxyundecane-3,5-dione
CID 97050396
16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione
CID 87535938
11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione
CID 87559489
8-heptanoyl-8,9-dihydroxy-9-(hydroxymethyl)hexadecane-7,10-dione
CID 87496374
2-hydroxy-2-tetradecanoylbutanedioic acid
CID 19930694
3-ethyl-3-hydroxydecan-4-one
CID 103446891
11,12-dihydroxy-11-(hydroxymethyl)-12-phosphanyldocosane-10,13-dione
CID 174201992
19-(1,2-dihydroxy-3-oxohexan-2-yl)-19-hydroxyheptatriacontane-18,20-dione
CID 87339005
19,20-dihydroxy-19-(hydroxymethyl)-20-phosphanyloctatriacontane-18,21-dione
CID 87097637

Frequently Asked Questions

What is the IUPAC name of 15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione?
The IUPAC name of 15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione (CID 87574450) is 15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione.
What is the SMILES notation for 15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione?
The canonical SMILES for 15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione is CCCCCCCCCCCCCC(=O)C(O)(CO)C(=O)CCCCCCCCCCCCC.
What is the InChIKey of 15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione?
The InChIKey is JYSQHAVGXXBDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-28(32)30(34,27-31)29(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h31,34H,3-27H2,1-2H3.
What are the key properties of 15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione?
15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione has a molecular weight of 482.79 g/mol, XLogP of 8.25, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione is sourced from PubChem (CID 87574450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).