15-[[2,2-dihydroxyethyl(methyl)amino]methyl]triacontane-14,17-dione

C34H67NO4 — CID 87572258

IUPAC15-[[2,2-dihydroxyethyl(methyl)amino]methyl]triacontane-14,17-dione
SMILESCCCCCCCCCCCCCC(=O)CC(CN(C)CC(O)O)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C34H67NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-32(36)28-31(29-35(3)30-34(38)39)33(37)27-25-23-21-19-17-15-13-11-9-7-5-2/h31,34,38-39H,4-30H2,1-3H3
InChIKeyFAEBBCJNNFKBMM-UHFFFAOYSA-N
MW553.91 g/mol
LogP8.78
Rot. Bonds31

About 15-[[2,2-dihydroxyethyl(methyl)amino]methyl]triacontane-14,17-dione

15-[[2,2-dihydroxyethyl(methyl)amino]methyl]triacontane-14,17-dione (PubChem CID 87572258) has the molecular formula C34H67NO4 and a molecular weight of 553.91 g/mol. Its IUPAC name is 15-[[2,2-dihydroxyethyl(methyl)amino]methyl]triacontane-14,17-dione.

Molecular Properties

Compound Name15-[[2,2-dihydroxyethyl(methyl)amino]methyl]triacontane-14,17-dione
PubChem CID87572258
Molecular FormulaC34H67NO4
Molecular Weight553.91 g/mol
Exact Mass553.51
IUPAC Name15-[[2,2-dihydroxyethyl(methyl)amino]methyl]triacontane-14,17-dione
SMILESCCCCCCCCCCCCCC(=O)CC(CN(C)CC(O)O)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C34H67NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-32(36)28-31(29-35(3)30-34(38)39)33(37)27-25-23-21-19-17-15-13-11-9-7-5-2/h31,34,38-39H,4-30H2,1-3H3
InChIKeyFAEBBCJNNFKBMM-UHFFFAOYSA-N
XLogP8.78
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.91
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2-hexadecanoyl-4-oxononadecyl)-trimethylazanium
CID 19378411
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CID 140870796
(9Z,29Z)-19-[2-(dimethylamino)ethyl]octatriaconta-9,29-diene-18,21-dione;hydrochloride
CID 174966673
15-methyltriacontane-14,17-dione
CID 57233805
(2S)-2-hydroxy-4-oxodecanoic acid
CID 54543657
2-hydroxyundecan-4-one
CID 57218315
19-aminooctatriacontane-18,21-dione
CID 163964320
1-[3-[2-(3-butyloxiran-2-yl)ethyl]oxiran-2-yl]-19-(3-octyloxiran-2-yl)-10-[8-(3-octyloxiran-2-yl)octanoyl]nonadecane-8,12-dione
CID 123302466
3-pentyltridecane-2,5-dione
CID 54152418
2-[icosyl(methyl)amino]ethane-1,1-diol
CID 141462336
1-[methyl(3-oxooctadecyl)amino]octadecan-3-one
CID 141082877
2-methylhexadecan-4-one
CID 63411798

Frequently Asked Questions

What is the IUPAC name of 15-[[2,2-dihydroxyethyl(methyl)amino]methyl]triacontane-14,17-dione?
The IUPAC name of 15-[[2,2-dihydroxyethyl(methyl)amino]methyl]triacontane-14,17-dione (CID 87572258) is 15-[[2,2-dihydroxyethyl(methyl)amino]methyl]triacontane-14,17-dione.
What is the SMILES notation for 15-[[2,2-dihydroxyethyl(methyl)amino]methyl]triacontane-14,17-dione?
The canonical SMILES for 15-[[2,2-dihydroxyethyl(methyl)amino]methyl]triacontane-14,17-dione is CCCCCCCCCCCCCC(=O)CC(CN(C)CC(O)O)C(=O)CCCCCCCCCCCCC.
What is the InChIKey of 15-[[2,2-dihydroxyethyl(methyl)amino]methyl]triacontane-14,17-dione?
The InChIKey is FAEBBCJNNFKBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-32(36)28-31(29-35(3)30-34(38)39)33(37)27-25-23-21-19-17-15-13-11-9-7-5-2/h31,34,38-39H,4-30H2,1-3H3.
What are the key properties of 15-[[2,2-dihydroxyethyl(methyl)amino]methyl]triacontane-14,17-dione?
15-[[2,2-dihydroxyethyl(methyl)amino]methyl]triacontane-14,17-dione has a molecular weight of 553.91 g/mol, XLogP of 8.78, 31 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[[2,2-dihydroxyethyl(methyl)amino]methyl]triacontane-14,17-dione is sourced from PubChem (CID 87572258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).