1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-hexylurea

C25H50N2O3 — CID 10224348

IUPAC1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-hexylurea
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)NCCCCCC
InChIInChI=1S/C25H50N2O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-24(29)23(22-28)27-25(30)26-21-19-8-6-4-2/h18,20,23-24,28-29H,3-17,19,21-22H2,1-2H3,(H2,26,27,30)/b20-18+/t23-,24+/m0/s1
InChIKeyMIADELGCYXNHNP-VYQUXUJXSA-N
MW426.69 g/mol
LogP5.84
Rot. Bonds21

About 1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-hexylurea

1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-hexylurea (PubChem CID 10224348) has the molecular formula C25H50N2O3 and a molecular weight of 426.69 g/mol. Its IUPAC name is 1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-hexylurea.

Molecular Properties

Compound Name1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-hexylurea
PubChem CID10224348
Molecular FormulaC25H50N2O3
Molecular Weight426.69 g/mol
Exact Mass426.38
IUPAC Name1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-hexylurea
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)NCCCCCC
InChIInChI=1S/C25H50N2O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-24(29)23(22-28)27-25(30)26-21-19-8-6-4-2/h18,20,23-24,28-29H,3-17,19,21-22H2,1-2H3,(H2,26,27,30)/b20-18+/t23-,24+/m0/s1
InChIKeyMIADELGCYXNHNP-VYQUXUJXSA-N
XLogP5.84
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(E,2S,3S)-1,3-dihydroxy-18-pyridin-1-ium-1-yloctadec-4-en-2-yl]-3-tetradecylurea
CID 11714572
N-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide
CID 10427441
N-[(E,2R,3S)-1,3-dihydroxyhexadec-4-en-2-yl]acetamide
CID 141483442
N-[(Z,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide
CID 10759678
(Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tetradec-9-enamide
CID 138192765
(Z)-N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]tridec-8-enamide
CID 138277505
N-[(E)-1,3-dihydroxydocos-4-en-2-yl]nonacosanamide
CID 138316257
N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tricosanamide
CID 138247219
N-[(E)-1,3-dihydroxytricos-4-en-2-yl]docosanamide
CID 138129765
N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide
CID 138300915
N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosanamide
CID 59982723
N-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide
CID 171405887

Frequently Asked Questions

What is the IUPAC name of 1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-hexylurea?
The IUPAC name of 1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-hexylurea (CID 10224348) is 1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-hexylurea.
What is the SMILES notation for 1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-hexylurea?
The canonical SMILES for 1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-hexylurea is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)NCCCCCC.
What is the InChIKey of 1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-hexylurea?
The InChIKey is MIADELGCYXNHNP-VYQUXUJXSA-N. The full InChI is InChI=1S/C25H50N2O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-24(29)23(22-28)27-25(30)26-21-19-8-6-4-2/h18,20,23-24,28-29H,3-17,19,21-22H2,1-2H3,(H2,26,27,30)/b20-18+/t23-,24+/m0/s1.
What are the key properties of 1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-hexylurea?
1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-hexylurea has a molecular weight of 426.69 g/mol, XLogP of 5.84, 21 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-hexylurea is sourced from PubChem (CID 10224348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).