hexylcarbamic acid

C7H15NO2 — CID 14741611

IUPAChexylcarbamic acid
SMILESCCCCCCNC(=O)O
InChIInChI=1S/C7H15NO2/c1-2-3-4-5-6-8-7(9)10/h8H,2-6H2,1H3,(H,9,10)
InChIKeyYAQPZDICKJDHTR-UHFFFAOYSA-N
MW145.20 g/mol
LogP1.83
Rot. Bonds5

About hexylcarbamic acid

hexylcarbamic acid (PubChem CID 14741611) has the molecular formula C7H15NO2 and a molecular weight of 145.20 g/mol. Its IUPAC name is hexylcarbamic acid.

Molecular Properties

Compound Namehexylcarbamic acid
PubChem CID14741611
Molecular FormulaC7H15NO2
Molecular Weight145.20 g/mol
Exact Mass145.11
IUPAC Namehexylcarbamic acid
SMILESCCCCCCNC(=O)O
InChIInChI=1S/C7H15NO2/c1-2-3-4-5-6-8-7(9)10/h8H,2-6H2,1H3,(H,9,10)
InChIKeyYAQPZDICKJDHTR-UHFFFAOYSA-N
XLogP1.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexylcarbamic acid?
The IUPAC name of hexylcarbamic acid (CID 14741611) is hexylcarbamic acid.
What is the SMILES notation for hexylcarbamic acid?
The canonical SMILES for hexylcarbamic acid is CCCCCCNC(=O)O.
What is the InChIKey of hexylcarbamic acid?
The InChIKey is YAQPZDICKJDHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2/c1-2-3-4-5-6-8-7(9)10/h8H,2-6H2,1H3,(H,9,10).
What are the key properties of hexylcarbamic acid?
hexylcarbamic acid has a molecular weight of 145.20 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexylcarbamic acid is sourced from PubChem (CID 14741611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).