N-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]octadecanamide

C36H71NO4 — CID 156580405

IUPACN-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H]1OC(C)(C)O[C@@H]1CCCCCCCCCCC
InChIInChI=1S/C36H71NO4/c1-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-34(39)37-32(31-38)35-33(40-36(3,4)41-35)29-27-25-23-21-14-12-10-8-6-2/h32-33,35,38H,5-31H2,1-4H3,(H,37,39)/t32-,33+,35+/m0/s1
InChIKeyYSGBEFDGBKQJTK-VUHKNJSWSA-N
MW581.97 g/mol
LogP10.17
Rot. Bonds29

About N-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]octadecanamide

N-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]octadecanamide (PubChem CID 156580405) has the molecular formula C36H71NO4 and a molecular weight of 581.97 g/mol. Its IUPAC name is N-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]octadecanamide.

Molecular Properties

Compound NameN-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]octadecanamide
PubChem CID156580405
Molecular FormulaC36H71NO4
Molecular Weight581.97 g/mol
Exact Mass581.54
IUPAC NameN-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H]1OC(C)(C)O[C@@H]1CCCCCCCCCCC
InChIInChI=1S/C36H71NO4/c1-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-34(39)37-32(31-38)35-33(40-36(3,4)41-35)29-27-25-23-21-14-12-10-8-6-2/h32-33,35,38H,5-31H2,1-4H3,(H,37,39)/t32-,33+,35+/m0/s1
InChIKeyYSGBEFDGBKQJTK-VUHKNJSWSA-N
XLogP10.17
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.97
LogP ≤ 510.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]octadecanamide with MolForge

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Related Compounds

Alpha-Galactosylceramide
CID 2826713
Ceramide 3
CID 9898642
1-O-(alpha-D-galactopyranosyl)-N-tetracosanyl-2-aminononane-1,3,4-triol
CID 2826714
N-(docosanoyl)-4R-hydroxysphinganine
CID 5322153
N-hexacosanoylphytosphingosine
CID 10417280
N-tetracosanoylphytosphingosine
CID 10462091
Armillaramide
CID 10506988
N-(hexadecanoyl)-1-beta-glucosyl-sphinganine
CID 56837665
N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide
CID 90677410
1-O-(3-deoxy-alpha-D-galactopyranosyl)-N-hexacosanoylsphinganine
CID 45273283
Ceramide 1
CID 58418606
N-[(1S,2S)-2-Hydroxy-1-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-YL]oxy}methyl)octadecyl]octadecanamide
CID 445946

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]octadecanamide?
The IUPAC name of N-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]octadecanamide (CID 156580405) is N-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]octadecanamide.
What is the SMILES notation for N-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]octadecanamide?
The canonical SMILES for N-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H]1OC(C)(C)O[C@@H]1CCCCCCCCCCC.
What is the InChIKey of N-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]octadecanamide?
The InChIKey is YSGBEFDGBKQJTK-VUHKNJSWSA-N. The full InChI is InChI=1S/C36H71NO4/c1-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-34(39)37-32(31-38)35-33(40-36(3,4)41-35)29-27-25-23-21-14-12-10-8-6-2/h32-33,35,38H,5-31H2,1-4H3,(H,37,39)/t32-,33+,35+/m0/s1.
What are the key properties of N-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]octadecanamide?
N-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]octadecanamide has a molecular weight of 581.97 g/mol, XLogP of 10.17, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]octadecanamide is sourced from PubChem (CID 156580405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).