(2-amino-2-oxoethyl)-[(Z)-octadec-6-enyl]carbamic acid

C21H40N2O3 — CID 87240957

IUPAC(2-amino-2-oxoethyl)-[(Z)-octadec-6-enyl]carbamic acid
SMILESCCCCCCCCCCC/C=C\CCCCCN(CC(N)=O)C(=O)O
InChIInChI=1S/C21H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(21(25)26)19-20(22)24/h12-13H,2-11,14-19H2,1H3,(H2,22,24)(H,25,26)/b13-12-
InChIKeyCPLLGFKBBBISJB-SEYXRHQNSA-N
MW368.56 g/mol
LogP5.49
Rot. Bonds18

About (2-amino-2-oxoethyl)-[(Z)-octadec-6-enyl]carbamic acid

(2-amino-2-oxoethyl)-[(Z)-octadec-6-enyl]carbamic acid (PubChem CID 87240957) has the molecular formula C21H40N2O3 and a molecular weight of 368.56 g/mol. Its IUPAC name is (2-amino-2-oxoethyl)-[(Z)-octadec-6-enyl]carbamic acid.

Molecular Properties

Compound Name(2-amino-2-oxoethyl)-[(Z)-octadec-6-enyl]carbamic acid
PubChem CID87240957
Molecular FormulaC21H40N2O3
Molecular Weight368.56 g/mol
Exact Mass368.30
IUPAC Name(2-amino-2-oxoethyl)-[(Z)-octadec-6-enyl]carbamic acid
SMILESCCCCCCCCCCC/C=C\CCCCCN(CC(N)=O)C(=O)O
InChIInChI=1S/C21H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(21(25)26)19-20(22)24/h12-13H,2-11,14-19H2,1H3,(H2,22,24)(H,25,26)/b13-12-
InChIKeyCPLLGFKBBBISJB-SEYXRHQNSA-N
XLogP5.49
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.49
H-Bond Donors ≤ 52
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

[(9Z,12Z)-octadeca-9,12-dienyl]-octylcarbamic acid
CID 118057935
hexadec-9-enyl-[2-(methylamino)-2-oxoethyl]carbamic acid
CID 173040068
1,1-bis[(Z)-docos-13-enyl]urea
CID 174515686
5-amino-N-[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(Z)-octadec-9-enyl]amino]-2-oxoethyl]-dodecylamino]-2-oxoethyl]-[(Z)-octadec-9-enyl]amino]-2-oxoethyl]-N-dodecylpentanamide
CID 167696245
hexyl(octadecyl)carbamic acid
CID 87702094
CID 175691968
CID 175691968
CID 87747954
CID 87747954
(Z)-(113C)octadec-9-enamide
CID 175811454
carbamic acid;methane;(Z)-tetradec-5-ene
CID 174913616
(Z)-tetratriacont-9-enamide
CID 86624387
(E)-icos-11-enamide
CID 5365373
octadec-8-enamide
CID 57212690

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl)-[(Z)-octadec-6-enyl]carbamic acid?
The IUPAC name of (2-amino-2-oxoethyl)-[(Z)-octadec-6-enyl]carbamic acid (CID 87240957) is (2-amino-2-oxoethyl)-[(Z)-octadec-6-enyl]carbamic acid.
What is the SMILES notation for (2-amino-2-oxoethyl)-[(Z)-octadec-6-enyl]carbamic acid?
The canonical SMILES for (2-amino-2-oxoethyl)-[(Z)-octadec-6-enyl]carbamic acid is CCCCCCCCCCC/C=C\CCCCCN(CC(N)=O)C(=O)O.
What is the InChIKey of (2-amino-2-oxoethyl)-[(Z)-octadec-6-enyl]carbamic acid?
The InChIKey is CPLLGFKBBBISJB-SEYXRHQNSA-N. The full InChI is InChI=1S/C21H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(21(25)26)19-20(22)24/h12-13H,2-11,14-19H2,1H3,(H2,22,24)(H,25,26)/b13-12-.
What are the key properties of (2-amino-2-oxoethyl)-[(Z)-octadec-6-enyl]carbamic acid?
(2-amino-2-oxoethyl)-[(Z)-octadec-6-enyl]carbamic acid has a molecular weight of 368.56 g/mol, XLogP of 5.49, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl)-[(Z)-octadec-6-enyl]carbamic acid is sourced from PubChem (CID 87240957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).