4-oxohexyl carbamate

C7H13NO3 — CID 174818540

IUPAC4-oxohexyl carbamate
SMILESCCC(=O)CCCOC(N)=O
InChIInChI=1S/C7H13NO3/c1-2-6(9)4-3-5-11-7(8)10/h2-5H2,1H3,(H2,8,10)
InChIKeyNFSXPYCZRLZBIQ-UHFFFAOYSA-N
MW159.18 g/mol
LogP0.84
Rot. Bonds5

About 4-oxohexyl carbamate

4-oxohexyl carbamate (PubChem CID 174818540) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 4-oxohexyl carbamate.

Molecular Properties

Compound Name4-oxohexyl carbamate
PubChem CID174818540
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name4-oxohexyl carbamate
SMILESCCC(=O)CCCOC(N)=O
InChIInChI=1S/C7H13NO3/c1-2-6(9)4-3-5-11-7(8)10/h2-5H2,1H3,(H2,8,10)
InChIKeyNFSXPYCZRLZBIQ-UHFFFAOYSA-N
XLogP0.84
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.84
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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Frequently Asked Questions

What is the IUPAC name of 4-oxohexyl carbamate?
The IUPAC name of 4-oxohexyl carbamate (CID 174818540) is 4-oxohexyl carbamate.
What is the SMILES notation for 4-oxohexyl carbamate?
The canonical SMILES for 4-oxohexyl carbamate is CCC(=O)CCCOC(N)=O.
What is the InChIKey of 4-oxohexyl carbamate?
The InChIKey is NFSXPYCZRLZBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-2-6(9)4-3-5-11-7(8)10/h2-5H2,1H3,(H2,8,10).
What are the key properties of 4-oxohexyl carbamate?
4-oxohexyl carbamate has a molecular weight of 159.18 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxohexyl carbamate is sourced from PubChem (CID 174818540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).