16-hydroxy-16-(hydroxymethyl)triacontane-14,15,17-trione

C31H58O5 — CID 18699644

IUPAC16-hydroxy-16-(hydroxymethyl)triacontane-14,15,17-trione
SMILESCCCCCCCCCCCCCC(=O)C(=O)C(O)(CO)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C31H58O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-28(33)30(35)31(36,27-32)29(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h32,36H,3-27H2,1-2H3
InChIKeyIESASFGWAJASMV-UHFFFAOYSA-N
MW510.80 g/mol
LogP7.82
Rot. Bonds28

About 16-hydroxy-16-(hydroxymethyl)triacontane-14,15,17-trione

16-hydroxy-16-(hydroxymethyl)triacontane-14,15,17-trione (PubChem CID 18699644) has the molecular formula C31H58O5 and a molecular weight of 510.80 g/mol. Its IUPAC name is 16-hydroxy-16-(hydroxymethyl)triacontane-14,15,17-trione.

Molecular Properties

Compound Name16-hydroxy-16-(hydroxymethyl)triacontane-14,15,17-trione
PubChem CID18699644
Molecular FormulaC31H58O5
Molecular Weight510.80 g/mol
Exact Mass510.43
IUPAC Name16-hydroxy-16-(hydroxymethyl)triacontane-14,15,17-trione
SMILESCCCCCCCCCCCCCC(=O)C(=O)C(O)(CO)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C31H58O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-28(33)30(35)31(36,27-32)29(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h32,36H,3-27H2,1-2H3
InChIKeyIESASFGWAJASMV-UHFFFAOYSA-N
XLogP7.82
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.80
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
CID 87574450
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
nonatriacontane-16,17-dione
CID 175447711
octadecane-9,10-dione
CID 10902085
16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione
CID 87535938
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
9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione
CID 88609250
3-ethyl-3-methylundecane-4,5-dione
CID 171060219
2-hydroxy-2-tetradecanoylbutanedioic acid
CID 19930694

Frequently Asked Questions

What is the IUPAC name of 16-hydroxy-16-(hydroxymethyl)triacontane-14,15,17-trione?
The IUPAC name of 16-hydroxy-16-(hydroxymethyl)triacontane-14,15,17-trione (CID 18699644) is 16-hydroxy-16-(hydroxymethyl)triacontane-14,15,17-trione.
What is the SMILES notation for 16-hydroxy-16-(hydroxymethyl)triacontane-14,15,17-trione?
The canonical SMILES for 16-hydroxy-16-(hydroxymethyl)triacontane-14,15,17-trione is CCCCCCCCCCCCCC(=O)C(=O)C(O)(CO)C(=O)CCCCCCCCCCCCC.
What is the InChIKey of 16-hydroxy-16-(hydroxymethyl)triacontane-14,15,17-trione?
The InChIKey is IESASFGWAJASMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-28(33)30(35)31(36,27-32)29(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h32,36H,3-27H2,1-2H3.
What are the key properties of 16-hydroxy-16-(hydroxymethyl)triacontane-14,15,17-trione?
16-hydroxy-16-(hydroxymethyl)triacontane-14,15,17-trione has a molecular weight of 510.80 g/mol, XLogP of 7.82, 28 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxy-16-(hydroxymethyl)triacontane-14,15,17-trione is sourced from PubChem (CID 18699644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).