icos-11-en-2-yl N-hexadecyl-N-octadecylcarbamate

C55H109NO2 — CID 173332608

IUPACicos-11-en-2-yl N-hexadecyl-N-octadecylcarbamate
SMILESCCCCCCCCC=CCCCCCCCCC(C)OC(=O)N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H109NO2/c1-5-8-11-14-17-20-23-26-29-31-33-36-39-42-45-48-51-54(4)58-55(57)56(52-49-46-43-40-37-34-28-25-22-19-16-13-10-7-3)53-50-47-44-41-38-35-32-30-27-24-21-18-15-12-9-6-2/h26,29,54H,5-25,27-28,30-53H2,1-4H3
InChIKeyIABOJJPDPRRJKR-UHFFFAOYSA-N
MW816.48 g/mol
LogP19.98
Rot. Bonds49

About icos-11-en-2-yl N-hexadecyl-N-octadecylcarbamate

icos-11-en-2-yl N-hexadecyl-N-octadecylcarbamate (PubChem CID 173332608) has the molecular formula C55H109NO2 and a molecular weight of 816.48 g/mol. Its IUPAC name is icos-11-en-2-yl N-hexadecyl-N-octadecylcarbamate.

Molecular Properties

Compound Nameicos-11-en-2-yl N-hexadecyl-N-octadecylcarbamate
PubChem CID173332608
Molecular FormulaC55H109NO2
Molecular Weight816.48 g/mol
Exact Mass815.85
IUPAC Nameicos-11-en-2-yl N-hexadecyl-N-octadecylcarbamate
SMILESCCCCCCCCC=CCCCCCCCCC(C)OC(=O)N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H109NO2/c1-5-8-11-14-17-20-23-26-29-31-33-36-39-42-45-48-51-54(4)58-55(57)56(52-49-46-43-40-37-34-28-25-22-19-16-13-10-7-3)53-50-47-44-41-38-35-32-30-27-24-21-18-15-12-9-6-2/h26,29,54H,5-25,27-28,30-53H2,1-4H3
InChIKeyIABOJJPDPRRJKR-UHFFFAOYSA-N
XLogP19.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds49
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.48
LogP ≤ 519.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

[(Z,2R)-heptadec-8-en-2-yl] acetate
CID 66573257
octan-2-yl N,N-diethylcarbamate
CID 175430238
[(6E,9E,30E,33E)-nonatriaconta-6,9,30,33-tetraen-20-yl] N-[3-(dimethylamino)propyl]-N-hexylcarbamate
CID 54671209
(Z)-14-methoxypentadec-7-ene
CID 87205017
decan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
CID 174941829
23-[(Z)-icos-11-enoyl]oxytetracosanoic acid
CID 134720560
21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134752125
21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134782543
(Z)-19-[(Z)-icos-11-en-2-yl]oxyicos-9-ene
CID 88819107
1,1-bis[(Z)-docos-13-enyl]urea
CID 174515686
3-(dimethylamino)propyl N,N-bis(octadec-9-enyl)carbamate
CID 123568767
[(11Z,14Z)-icosa-11,14-dien-2-yl] 4-bromobutanoate
CID 134388270

Frequently Asked Questions

What is the IUPAC name of icos-11-en-2-yl N-hexadecyl-N-octadecylcarbamate?
The IUPAC name of icos-11-en-2-yl N-hexadecyl-N-octadecylcarbamate (CID 173332608) is icos-11-en-2-yl N-hexadecyl-N-octadecylcarbamate.
What is the SMILES notation for icos-11-en-2-yl N-hexadecyl-N-octadecylcarbamate?
The canonical SMILES for icos-11-en-2-yl N-hexadecyl-N-octadecylcarbamate is CCCCCCCCC=CCCCCCCCCC(C)OC(=O)N(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of icos-11-en-2-yl N-hexadecyl-N-octadecylcarbamate?
The InChIKey is IABOJJPDPRRJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H109NO2/c1-5-8-11-14-17-20-23-26-29-31-33-36-39-42-45-48-51-54(4)58-55(57)56(52-49-46-43-40-37-34-28-25-22-19-16-13-10-7-3)53-50-47-44-41-38-35-32-30-27-24-21-18-15-12-9-6-2/h26,29,54H,5-25,27-28,30-53H2,1-4H3.
What are the key properties of icos-11-en-2-yl N-hexadecyl-N-octadecylcarbamate?
icos-11-en-2-yl N-hexadecyl-N-octadecylcarbamate has a molecular weight of 816.48 g/mol, XLogP of 19.98, 49 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for icos-11-en-2-yl N-hexadecyl-N-octadecylcarbamate is sourced from PubChem (CID 173332608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).