octadecylcarbamoyl 2-ethylhexanoate

C27H53NO3 — CID 18352248

IUPACoctadecylcarbamoyl 2-ethylhexanoate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OC(=O)C(CC)CCCC
InChIInChI=1S/C27H53NO3/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28-27(30)31-26(29)25(6-3)23-8-5-2/h25H,4-24H2,1-3H3,(H,28,30)
InChIKeyCUGLOSGJQGUDMM-UHFFFAOYSA-N
MW439.73 g/mol
LogP8.72
Rot. Bonds22

About octadecylcarbamoyl 2-ethylhexanoate

octadecylcarbamoyl 2-ethylhexanoate (PubChem CID 18352248) has the molecular formula C27H53NO3 and a molecular weight of 439.73 g/mol. Its IUPAC name is octadecylcarbamoyl 2-ethylhexanoate.

Molecular Properties

Compound Nameoctadecylcarbamoyl 2-ethylhexanoate
PubChem CID18352248
Molecular FormulaC27H53NO3
Molecular Weight439.73 g/mol
Exact Mass439.40
IUPAC Nameoctadecylcarbamoyl 2-ethylhexanoate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OC(=O)C(CC)CCCC
InChIInChI=1S/C27H53NO3/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28-27(30)31-26(29)25(6-3)23-8-5-2/h25H,4-24H2,1-3H3,(H,28,30)
InChIKeyCUGLOSGJQGUDMM-UHFFFAOYSA-N
XLogP8.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.73
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-N-pentylhexanamide
CID 5123867
2-ethyl-N-undecylpentanamide
CID 160695439
2,2-dimethylpropanoyl 2-ethylhexanoate
CID 57098053
N-octadecyl-2-octylicosanamide
CID 154636535
ethyl 2-ethyldocosanoate
CID 175304380
methyl N-nonylcarbamate
CID 5102101
prop-1-en-2-yl 2-ethylhexanoate
CID 131851777
[(2R)-3,3-dimethylbutan-2-yl] N-octylcarbamate
CID 134419359
N-(6-bromohexyl)-2-ethylhexanamide
CID 107847533
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
propyl N-octylcarbamate
CID 18951449

Frequently Asked Questions

What is the IUPAC name of octadecylcarbamoyl 2-ethylhexanoate?
The IUPAC name of octadecylcarbamoyl 2-ethylhexanoate (CID 18352248) is octadecylcarbamoyl 2-ethylhexanoate.
What is the SMILES notation for octadecylcarbamoyl 2-ethylhexanoate?
The canonical SMILES for octadecylcarbamoyl 2-ethylhexanoate is CCCCCCCCCCCCCCCCCCNC(=O)OC(=O)C(CC)CCCC.
What is the InChIKey of octadecylcarbamoyl 2-ethylhexanoate?
The InChIKey is CUGLOSGJQGUDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NO3/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28-27(30)31-26(29)25(6-3)23-8-5-2/h25H,4-24H2,1-3H3,(H,28,30).
What are the key properties of octadecylcarbamoyl 2-ethylhexanoate?
octadecylcarbamoyl 2-ethylhexanoate has a molecular weight of 439.73 g/mol, XLogP of 8.72, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecylcarbamoyl 2-ethylhexanoate is sourced from PubChem (CID 18352248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).