butoxycarbonylcarbamic acid

C6H11NO4 — CID 22136826

IUPACbutoxycarbonylcarbamic acid
SMILESCCCCOC(=O)NC(=O)O
InChIInChI=1S/C6H11NO4/c1-2-3-4-11-6(10)7-5(8)9/h2-4H2,1H3,(H,7,10)(H,8,9)
InChIKeyORPCRWHRDIBEJE-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.19
Rot. Bonds3

About butoxycarbonylcarbamic acid

butoxycarbonylcarbamic acid (PubChem CID 22136826) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is butoxycarbonylcarbamic acid.

Molecular Properties

Compound Namebutoxycarbonylcarbamic acid
PubChem CID22136826
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Namebutoxycarbonylcarbamic acid
SMILESCCCCOC(=O)NC(=O)O
InChIInChI=1S/C6H11NO4/c1-2-3-4-11-6(10)7-5(8)9/h2-4H2,1H3,(H,7,10)(H,8,9)
InChIKeyORPCRWHRDIBEJE-UHFFFAOYSA-N
XLogP1.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dodecoxycarbonylcarbamic acid
CID 19778443
methyl N-hexoxycarbonylcarbamate
CID 153299552
7-(butoxycarbonylamino)heptylcarbamic acid
CID 139823149
butyl N-(butoxycarbonylsulfamoyl)carbamate
CID 71414094
butyl hydrogen carbonate
CID 157271096
pentyl N-(pentoxycarbonylamino)carbamate
CID 71445161
butyl N-(phenylcarbamoyl)carbamate
CID 67363969
2-trimethylsilylethoxycarbonylcarbamic acid
CID 88923285
2-(2-butoxycarbonylhydrazinyl)acetic acid
CID 154371551
magnesium;dibutyl carbonate;hydride
CID 174500135
butyl N-(2-methylpropoxycarbothioyl)carbamate
CID 22234880
3-butoxy-3-oxopropanoic acid
CID 21201188

Frequently Asked Questions

What is the IUPAC name of butoxycarbonylcarbamic acid?
The IUPAC name of butoxycarbonylcarbamic acid (CID 22136826) is butoxycarbonylcarbamic acid.
What is the SMILES notation for butoxycarbonylcarbamic acid?
The canonical SMILES for butoxycarbonylcarbamic acid is CCCCOC(=O)NC(=O)O.
What is the InChIKey of butoxycarbonylcarbamic acid?
The InChIKey is ORPCRWHRDIBEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4/c1-2-3-4-11-6(10)7-5(8)9/h2-4H2,1H3,(H,7,10)(H,8,9).
What are the key properties of butoxycarbonylcarbamic acid?
butoxycarbonylcarbamic acid has a molecular weight of 161.16 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butoxycarbonylcarbamic acid is sourced from PubChem (CID 22136826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).