4-[3-(butylcarbamoyloxy)propoxy]-4-oxobutanoic acid

C12H21NO6 — CID 18730715

IUPAC4-[3-(butylcarbamoyloxy)propoxy]-4-oxobutanoic acid
SMILESCCCCNC(=O)OCCCOC(=O)CCC(=O)O
InChIInChI=1S/C12H21NO6/c1-2-3-7-13-12(17)19-9-4-8-18-11(16)6-5-10(14)15/h2-9H2,1H3,(H,13,17)(H,14,15)
InChIKeyJBSJKUOHTMHRSI-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.31
Rot. Bonds10

About 4-[3-(butylcarbamoyloxy)propoxy]-4-oxobutanoic acid

4-[3-(butylcarbamoyloxy)propoxy]-4-oxobutanoic acid (PubChem CID 18730715) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is 4-[3-(butylcarbamoyloxy)propoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(butylcarbamoyloxy)propoxy]-4-oxobutanoic acid
PubChem CID18730715
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name4-[3-(butylcarbamoyloxy)propoxy]-4-oxobutanoic acid
SMILESCCCCNC(=O)OCCCOC(=O)CCC(=O)O
InChIInChI=1S/C12H21NO6/c1-2-3-7-13-12(17)19-9-4-8-18-11(16)6-5-10(14)15/h2-9H2,1H3,(H,13,17)(H,14,15)
InChIKeyJBSJKUOHTMHRSI-UHFFFAOYSA-N
XLogP1.31
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl N-butylcarbamate;molecular hydrogen
CID 142164887
4-[4-[6-[4-[4-(4-hydroxybutoxy)-4-oxobutanoyl]oxybutoxycarbonylamino]hexylcarbamoyloxy]butoxy]-4-oxobutanoic acid
CID 101096938
3-(octoxycarbonylamino)propanoic acid
CID 11096866
butyl 6-(propoxycarbonylamino)hexanoate
CID 91709696
CID 172796550
CID 172796550
azane;4-decoxy-4-oxobutanoic acid
CID 174695471
calcium;4-hexadecoxy-4-oxobutanoic acid;hydride
CID 173451221
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
undecyl N-octylcarbamate
CID 168918698
hexyl N-tetradecylcarbamate
CID 91739120
3-[3-(butylamino)propoxy]propyl N-butylcarbamate
CID 87800133
2-methylpropyl 6-(butoxycarbonylamino)hexanoate
CID 91734843

Frequently Asked Questions

What is the IUPAC name of 4-[3-(butylcarbamoyloxy)propoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(butylcarbamoyloxy)propoxy]-4-oxobutanoic acid (CID 18730715) is 4-[3-(butylcarbamoyloxy)propoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(butylcarbamoyloxy)propoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(butylcarbamoyloxy)propoxy]-4-oxobutanoic acid is CCCCNC(=O)OCCCOC(=O)CCC(=O)O.
What is the InChIKey of 4-[3-(butylcarbamoyloxy)propoxy]-4-oxobutanoic acid?
The InChIKey is JBSJKUOHTMHRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6/c1-2-3-7-13-12(17)19-9-4-8-18-11(16)6-5-10(14)15/h2-9H2,1H3,(H,13,17)(H,14,15).
What are the key properties of 4-[3-(butylcarbamoyloxy)propoxy]-4-oxobutanoic acid?
4-[3-(butylcarbamoyloxy)propoxy]-4-oxobutanoic acid has a molecular weight of 275.30 g/mol, XLogP of 1.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(butylcarbamoyloxy)propoxy]-4-oxobutanoic acid is sourced from PubChem (CID 18730715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).