hexadec-9-enyl-[2-(methylamino)-2-oxoethyl]carbamic acid

C20H38N2O3 — CID 173040068

IUPAChexadec-9-enyl-[2-(methylamino)-2-oxoethyl]carbamic acid
SMILESCCCCCCC=CCCCCCCCCN(CC(=O)NC)C(=O)O
InChIInChI=1S/C20H38N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(20(24)25)18-19(23)21-2/h8-9H,3-7,10-18H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyADRLUSSDOAGPGI-UHFFFAOYSA-N
MW354.54 g/mol
LogP4.97
Rot. Bonds16

About hexadec-9-enyl-[2-(methylamino)-2-oxoethyl]carbamic acid

hexadec-9-enyl-[2-(methylamino)-2-oxoethyl]carbamic acid (PubChem CID 173040068) has the molecular formula C20H38N2O3 and a molecular weight of 354.54 g/mol. Its IUPAC name is hexadec-9-enyl-[2-(methylamino)-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Namehexadec-9-enyl-[2-(methylamino)-2-oxoethyl]carbamic acid
PubChem CID173040068
Molecular FormulaC20H38N2O3
Molecular Weight354.54 g/mol
Exact Mass354.29
IUPAC Namehexadec-9-enyl-[2-(methylamino)-2-oxoethyl]carbamic acid
SMILESCCCCCCC=CCCCCCCCCN(CC(=O)NC)C(=O)O
InChIInChI=1S/C20H38N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(20(24)25)18-19(23)21-2/h8-9H,3-7,10-18H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyADRLUSSDOAGPGI-UHFFFAOYSA-N
XLogP4.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 54.97
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

decyl-[2-(methylamino)-2-oxoethyl]carbamic acid
CID 87240984
[2-(methylamino)-2-oxoethyl]-pentadecylcarbamic acid
CID 87240875
(2-amino-2-oxoethyl)-[(Z)-octadec-6-enyl]carbamic acid
CID 87240957
[(9Z,12Z)-octadeca-9,12-dienyl]-octylcarbamic acid
CID 118057935
2-[dodecyl(methyl)amino]-N-methylacetamide
CID 87591465
hexyl(octadecyl)carbamic acid
CID 87702094
1,1-bis[(Z)-docos-13-enyl]urea
CID 174515686
(Z)-N-methyldec-4-enamide
CID 151338477
CID 175691968
CID 175691968
CID 87747954
CID 87747954
N-tetradecyl-N-undecyloctadec-9-enamide
CID 173113706
sodium;hydride;2-[methyl-[(Z)-octadec-9-enyl]amino]acetic acid
CID 173150786

Frequently Asked Questions

What is the IUPAC name of hexadec-9-enyl-[2-(methylamino)-2-oxoethyl]carbamic acid?
The IUPAC name of hexadec-9-enyl-[2-(methylamino)-2-oxoethyl]carbamic acid (CID 173040068) is hexadec-9-enyl-[2-(methylamino)-2-oxoethyl]carbamic acid.
What is the SMILES notation for hexadec-9-enyl-[2-(methylamino)-2-oxoethyl]carbamic acid?
The canonical SMILES for hexadec-9-enyl-[2-(methylamino)-2-oxoethyl]carbamic acid is CCCCCCC=CCCCCCCCCN(CC(=O)NC)C(=O)O.
What is the InChIKey of hexadec-9-enyl-[2-(methylamino)-2-oxoethyl]carbamic acid?
The InChIKey is ADRLUSSDOAGPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(20(24)25)18-19(23)21-2/h8-9H,3-7,10-18H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of hexadec-9-enyl-[2-(methylamino)-2-oxoethyl]carbamic acid?
hexadec-9-enyl-[2-(methylamino)-2-oxoethyl]carbamic acid has a molecular weight of 354.54 g/mol, XLogP of 4.97, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadec-9-enyl-[2-(methylamino)-2-oxoethyl]carbamic acid is sourced from PubChem (CID 173040068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).