13-[hydroxy-[[3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl]amino]methyl]heptacosan-14-one

C39H79NO4 — CID 155782382

IUPAC13-[hydroxy-[[3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl]amino]methyl]heptacosan-14-one
SMILESCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCC)C(O)NCCC(C)(C)OCCC(C)(O)CC
InChIInChI=1S/C39H79NO4/c1-7-10-12-14-16-18-20-22-24-26-28-30-36(41)35(29-27-25-23-21-19-17-15-13-11-8-2)37(42)40-33-31-38(4,5)44-34-32-39(6,43)9-3/h35,37,40,42-43H,7-34H2,1-6H3
InChIKeyZRKQCAUQPWMVBF-UHFFFAOYSA-N
MW626.06 g/mol
LogP10.83
Rot. Bonds34

About 13-[hydroxy-[[3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl]amino]methyl]heptacosan-14-one

13-[hydroxy-[[3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl]amino]methyl]heptacosan-14-one (PubChem CID 155782382) has the molecular formula C39H79NO4 and a molecular weight of 626.06 g/mol. Its IUPAC name is 13-[hydroxy-[[3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl]amino]methyl]heptacosan-14-one.

Molecular Properties

Compound Name13-[hydroxy-[[3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl]amino]methyl]heptacosan-14-one
PubChem CID155782382
Molecular FormulaC39H79NO4
Molecular Weight626.06 g/mol
Exact Mass625.60
IUPAC Name13-[hydroxy-[[3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl]amino]methyl]heptacosan-14-one
SMILESCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCC)C(O)NCCC(C)(C)OCCC(C)(O)CC
InChIInChI=1S/C39H79NO4/c1-7-10-12-14-16-18-20-22-24-26-28-30-36(41)35(29-27-25-23-21-19-17-15-13-11-8-2)37(42)40-33-31-38(4,5)44-34-32-39(6,43)9-3/h35,37,40,42-43H,7-34H2,1-6H3
InChIKeyZRKQCAUQPWMVBF-UHFFFAOYSA-N
XLogP10.83
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.06
LogP ≤ 510.83
H-Bond Donors ≤ 53
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

3-hydroxy-2,2-dimethylundecan-4-one
CID 103456168
diethyl 2-[(3-hydroxy-3-methyldecyl)amino]nonanedioate
CID 20563076
nonacosan-15-yl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate
CID 142542973
N'-(2-dodecyltetradecyl)-N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]butanediamide
CID 123413413
(6S)-2,6-dimethyl-2-(3-methyl-3-prop-2-ynoxybutoxy)undecan-5-one
CID 146568470
(9S)-9-hydroxyhexadecan-8-one
CID 97045447
(9R)-9-hydroxyhexadecan-8-one
CID 97045448
diethyl 2-hexanoylpropanedioate
CID 11065103
(11S)-11-hydroxyicosan-10-one
CID 98053519
15-hydroxyoctacosan-14-one
CID 11270216
2-dodecoxy-2-methyltetradecane
CID 158074564
2-hydroxyicosan-3-one
CID 57023276

Frequently Asked Questions

What is the IUPAC name of 13-[hydroxy-[[3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl]amino]methyl]heptacosan-14-one?
The IUPAC name of 13-[hydroxy-[[3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl]amino]methyl]heptacosan-14-one (CID 155782382) is 13-[hydroxy-[[3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl]amino]methyl]heptacosan-14-one.
What is the SMILES notation for 13-[hydroxy-[[3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl]amino]methyl]heptacosan-14-one?
The canonical SMILES for 13-[hydroxy-[[3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl]amino]methyl]heptacosan-14-one is CCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCC)C(O)NCCC(C)(C)OCCC(C)(O)CC.
What is the InChIKey of 13-[hydroxy-[[3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl]amino]methyl]heptacosan-14-one?
The InChIKey is ZRKQCAUQPWMVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H79NO4/c1-7-10-12-14-16-18-20-22-24-26-28-30-36(41)35(29-27-25-23-21-19-17-15-13-11-8-2)37(42)40-33-31-38(4,5)44-34-32-39(6,43)9-3/h35,37,40,42-43H,7-34H2,1-6H3.
What are the key properties of 13-[hydroxy-[[3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl]amino]methyl]heptacosan-14-one?
13-[hydroxy-[[3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl]amino]methyl]heptacosan-14-one has a molecular weight of 626.06 g/mol, XLogP of 10.83, 34 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[hydroxy-[[3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl]amino]methyl]heptacosan-14-one is sourced from PubChem (CID 155782382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).