5-oxohexan-2-yl carbamate

C7H13NO3 — CID 175375873

IUPAC5-oxohexan-2-yl carbamate
SMILESCC(=O)CCC(C)OC(N)=O
InChIInChI=1S/C7H13NO3/c1-5(9)3-4-6(2)11-7(8)10/h6H,3-4H2,1-2H3,(H2,8,10)
InChIKeyQFYODFIGPLGQFY-UHFFFAOYSA-N
MW159.18 g/mol
LogP0.84
Rot. Bonds4

About 5-oxohexan-2-yl carbamate

5-oxohexan-2-yl carbamate (PubChem CID 175375873) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 5-oxohexan-2-yl carbamate.

Molecular Properties

Compound Name5-oxohexan-2-yl carbamate
PubChem CID175375873
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name5-oxohexan-2-yl carbamate
SMILESCC(=O)CCC(C)OC(N)=O
InChIInChI=1S/C7H13NO3/c1-5(9)3-4-6(2)11-7(8)10/h6H,3-4H2,1-2H3,(H2,8,10)
InChIKeyQFYODFIGPLGQFY-UHFFFAOYSA-N
XLogP0.84
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of 5-oxohexan-2-yl carbamate?
The IUPAC name of 5-oxohexan-2-yl carbamate (CID 175375873) is 5-oxohexan-2-yl carbamate.
What is the SMILES notation for 5-oxohexan-2-yl carbamate?
The canonical SMILES for 5-oxohexan-2-yl carbamate is CC(=O)CCC(C)OC(N)=O.
What is the InChIKey of 5-oxohexan-2-yl carbamate?
The InChIKey is QFYODFIGPLGQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-5(9)3-4-6(2)11-7(8)10/h6H,3-4H2,1-2H3,(H2,8,10).
What are the key properties of 5-oxohexan-2-yl carbamate?
5-oxohexan-2-yl carbamate has a molecular weight of 159.18 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxohexan-2-yl carbamate is sourced from PubChem (CID 175375873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).