nonoxycarbonyl(pentyl)carbamic acid

C16H31NO4 — CID 54125876

IUPACnonoxycarbonyl(pentyl)carbamic acid
SMILESCCCCCCCCCOC(=O)N(CCCCC)C(=O)O
InChIInChI=1S/C16H31NO4/c1-3-5-7-8-9-10-12-14-21-16(20)17(15(18)19)13-11-6-4-2/h3-14H2,1-2H3,(H,18,19)
InChIKeyNQXOFIHVFCDBII-UHFFFAOYSA-N
MW301.43 g/mol
LogP5.04
Rot. Bonds12

About nonoxycarbonyl(pentyl)carbamic acid

nonoxycarbonyl(pentyl)carbamic acid (PubChem CID 54125876) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is nonoxycarbonyl(pentyl)carbamic acid.

Molecular Properties

Compound Namenonoxycarbonyl(pentyl)carbamic acid
PubChem CID54125876
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Namenonoxycarbonyl(pentyl)carbamic acid
SMILESCCCCCCCCCOC(=O)N(CCCCC)C(=O)O
InChIInChI=1S/C16H31NO4/c1-3-5-7-8-9-10-12-14-21-16(20)17(15(18)19)13-11-6-4-2/h3-14H2,1-2H3,(H,18,19)
InChIKeyNQXOFIHVFCDBII-UHFFFAOYSA-N
XLogP5.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.43
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

decoxycarbonyl(pentyl)carbamic acid;decyl N-pentylcarbamate
CID 173281202
hexoxycarbonyl(pentyl)carbamic acid;hexyl N-pentylcarbamate
CID 173264121
octyl N,N-di(nonyl)carbamate
CID 168918776
octyl N,N-di(undecyl)carbamate
CID 168918683
undecyl N-methyl-N-pentylcarbamate
CID 54297307
dotriacontyl N,N-dimethylcarbamate
CID 175802283
heptyl N,N-dimethylcarbamate
CID 91542338
octyl N-amino-N-phenylcarbamate
CID 174873425
hexyl N,N-bis(sulfanyl)carbamate
CID 57100182
pentyl N,N-dimethylcarbamate
CID 18534522
acetyl(pentyl)carbamic acid
CID 87957714
methyl-(6-oxo-6-undecoxyhexyl)carbamic acid;undecyl N-methyl-N-pentylcarbamate
CID 173281118

Frequently Asked Questions

What is the IUPAC name of nonoxycarbonyl(pentyl)carbamic acid?
The IUPAC name of nonoxycarbonyl(pentyl)carbamic acid (CID 54125876) is nonoxycarbonyl(pentyl)carbamic acid.
What is the SMILES notation for nonoxycarbonyl(pentyl)carbamic acid?
The canonical SMILES for nonoxycarbonyl(pentyl)carbamic acid is CCCCCCCCCOC(=O)N(CCCCC)C(=O)O.
What is the InChIKey of nonoxycarbonyl(pentyl)carbamic acid?
The InChIKey is NQXOFIHVFCDBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-3-5-7-8-9-10-12-14-21-16(20)17(15(18)19)13-11-6-4-2/h3-14H2,1-2H3,(H,18,19).
What are the key properties of nonoxycarbonyl(pentyl)carbamic acid?
nonoxycarbonyl(pentyl)carbamic acid has a molecular weight of 301.43 g/mol, XLogP of 5.04, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonoxycarbonyl(pentyl)carbamic acid is sourced from PubChem (CID 54125876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).