hexyl(octadecyl)carbamic acid

C25H51NO2 — CID 87702094

IUPAChexyl(octadecyl)carbamic acid
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCC)C(=O)O
InChIInChI=1S/C25H51NO2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26(25(27)28)23-21-8-6-4-2/h3-24H2,1-2H3,(H,27,28)
InChIKeyUCLUHTCAOWMXSW-UHFFFAOYSA-N
MW397.69 g/mol
LogP8.81
Rot. Bonds22

About hexyl(octadecyl)carbamic acid

hexyl(octadecyl)carbamic acid (PubChem CID 87702094) has the molecular formula C25H51NO2 and a molecular weight of 397.69 g/mol. Its IUPAC name is hexyl(octadecyl)carbamic acid.

Molecular Properties

Compound Namehexyl(octadecyl)carbamic acid
PubChem CID87702094
Molecular FormulaC25H51NO2
Molecular Weight397.69 g/mol
Exact Mass397.39
IUPAC Namehexyl(octadecyl)carbamic acid
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCC)C(=O)O
InChIInChI=1S/C25H51NO2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26(25(27)28)23-21-8-6-4-2/h3-24H2,1-2H3,(H,27,28)
InChIKeyUCLUHTCAOWMXSW-UHFFFAOYSA-N
XLogP8.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.69
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dihexylcarbamic acid;N-hexylhexan-1-amine
CID 174945078
[(9Z,12Z)-octadeca-9,12-dienyl]-octylcarbamic acid
CID 118057935
N,N,N',N'-tetrahexyloxamide
CID 6424911
decyl-[2-(methylamino)-2-oxoethyl]carbamic acid
CID 87240984
[2-(methylamino)-2-oxoethyl]-pentadecylcarbamic acid
CID 87240875
N-heptadecyl-N-tridecylacetamide
CID 172567567
N,N-di(icosyl)acetamide
CID 57063838
N,N-di(pentadecyl)acetamide
CID 174726671
3-bromopropyl(butyl)carbamic acid
CID 118525445
2-bromoethyl(butyl)carbamic acid
CID 87814426
butyl(hydroxymethyl)carbamic acid
CID 175092275
hexadecyl(methyl)carbamic acid
CID 15173799

Frequently Asked Questions

What is the IUPAC name of hexyl(octadecyl)carbamic acid?
The IUPAC name of hexyl(octadecyl)carbamic acid (CID 87702094) is hexyl(octadecyl)carbamic acid.
What is the SMILES notation for hexyl(octadecyl)carbamic acid?
The canonical SMILES for hexyl(octadecyl)carbamic acid is CCCCCCCCCCCCCCCCCCN(CCCCCC)C(=O)O.
What is the InChIKey of hexyl(octadecyl)carbamic acid?
The InChIKey is UCLUHTCAOWMXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51NO2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26(25(27)28)23-21-8-6-4-2/h3-24H2,1-2H3,(H,27,28).
What are the key properties of hexyl(octadecyl)carbamic acid?
hexyl(octadecyl)carbamic acid has a molecular weight of 397.69 g/mol, XLogP of 8.81, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl(octadecyl)carbamic acid is sourced from PubChem (CID 87702094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).