1-(2-ethylhexyl)-3-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]urea

C27H56N2O4 — CID 132542746

IUPAC1-(2-ethylhexyl)-3-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]urea
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)NCC(CC)CCCC
InChIInChI=1S/C27H56N2O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-20-25(31)26(32)24(22-30)29-27(33)28-21-23(6-3)19-8-5-2/h23-26,30-32H,4-22H2,1-3H3,(H2,28,29,33)/t23?,24-,25+,26-/m0/s1
InChIKeyYCGTUCFAPXBDHX-VGPBXHGJSA-N
MW472.76 g/mol
LogP5.68
Rot. Bonds23

About 1-(2-ethylhexyl)-3-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]urea

1-(2-ethylhexyl)-3-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]urea (PubChem CID 132542746) has the molecular formula C27H56N2O4 and a molecular weight of 472.76 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-3-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]urea.

Molecular Properties

Compound Name1-(2-ethylhexyl)-3-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]urea
PubChem CID132542746
Molecular FormulaC27H56N2O4
Molecular Weight472.76 g/mol
Exact Mass472.42
IUPAC Name1-(2-ethylhexyl)-3-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]urea
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)NCC(CC)CCCC
InChIInChI=1S/C27H56N2O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-20-25(31)26(32)24(22-30)29-27(33)28-21-23(6-3)19-8-5-2/h23-26,30-32H,4-22H2,1-3H3,(H2,28,29,33)/t23?,24-,25+,26-/m0/s1
InChIKeyYCGTUCFAPXBDHX-VGPBXHGJSA-N
XLogP5.68
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.76
LogP ≤ 55.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]acetamide
CID 171461966
N-(1,3,4-trihydroxyoctacosan-2-yl)pentadecanamide
CID 138204379
N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide
CID 171405913
N-(1,3,4-trihydroxyheptacosan-2-yl)pentadecanamide
CID 138178786
N-[(2S,3S,4S)-1,3,4-trihydroxyoctadecan-2-yl]hexadecanamide
CID 10626601
2-hydroxy-N-[(3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octadecanamide
CID 102517280
N-(1,3,4-trihydroxytriacontan-2-yl)pentacosanamide
CID 138234481
N-(1,3,4-trihydroxypentadecan-2-yl)henicosanamide
CID 138278154
N-(1,3,4-trihydroxytricosan-2-yl)henicosanamide
CID 138160564
N-(1,3,4-trihydroxytetracosan-2-yl)triacontanamide
CID 138140757
N-(1,3,4-trihydroxypentacosan-2-yl)tetracosanamide
CID 138192562
N-(1,3,4-trihydroxyhexadecan-2-yl)tritriacontanamide
CID 138120937

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-3-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]urea?
The IUPAC name of 1-(2-ethylhexyl)-3-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]urea (CID 132542746) is 1-(2-ethylhexyl)-3-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]urea.
What is the SMILES notation for 1-(2-ethylhexyl)-3-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]urea?
The canonical SMILES for 1-(2-ethylhexyl)-3-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]urea is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)NCC(CC)CCCC.
What is the InChIKey of 1-(2-ethylhexyl)-3-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]urea?
The InChIKey is YCGTUCFAPXBDHX-VGPBXHGJSA-N. The full InChI is InChI=1S/C27H56N2O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-20-25(31)26(32)24(22-30)29-27(33)28-21-23(6-3)19-8-5-2/h23-26,30-32H,4-22H2,1-3H3,(H2,28,29,33)/t23?,24-,25+,26-/m0/s1.
What are the key properties of 1-(2-ethylhexyl)-3-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]urea?
1-(2-ethylhexyl)-3-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]urea has a molecular weight of 472.76 g/mol, XLogP of 5.68, 23 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-3-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]urea is sourced from PubChem (CID 132542746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).