3-(octoxycarbonylamino)propanoic acid

C12H23NO4 — CID 11096866

IUPAC3-(octoxycarbonylamino)propanoic acid
SMILESCCCCCCCCOC(=O)NCCC(=O)O
InChIInChI=1S/C12H23NO4/c1-2-3-4-5-6-7-10-17-12(16)13-9-8-11(14)15/h2-10H2,1H3,(H,13,16)(H,14,15)
InChIKeyKKWFIUHBYJNCMK-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.55
Rot. Bonds10

About 3-(octoxycarbonylamino)propanoic acid

3-(octoxycarbonylamino)propanoic acid (PubChem CID 11096866) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-(octoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(octoxycarbonylamino)propanoic acid
PubChem CID11096866
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name3-(octoxycarbonylamino)propanoic acid
SMILESCCCCCCCCOC(=O)NCCC(=O)O
InChIInChI=1S/C12H23NO4/c1-2-3-4-5-6-7-10-17-12(16)13-9-8-11(14)15/h2-10H2,1H3,(H,13,16)(H,14,15)
InChIKeyKKWFIUHBYJNCMK-UHFFFAOYSA-N
XLogP2.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.55
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

undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
octadecyl N-propylcarbamate
CID 175015942
hexyl N-tetradecylcarbamate
CID 91739120
azane;octyl N-octylcarbamate
CID 175531380
4-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]butanoic acid
CID 46912769
4-[3-(butylcarbamoyloxy)propoxy]-4-oxobutanoic acid
CID 18730715
butyl N-butylcarbamate;molecular hydrogen
CID 142164887
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
tetradecyl N-(hydroxymethyl)carbamate
CID 71348472
7-(butoxycarbonylamino)heptylcarbamic acid
CID 139823149

Frequently Asked Questions

What is the IUPAC name of 3-(octoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(octoxycarbonylamino)propanoic acid (CID 11096866) is 3-(octoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(octoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(octoxycarbonylamino)propanoic acid is CCCCCCCCOC(=O)NCCC(=O)O.
What is the InChIKey of 3-(octoxycarbonylamino)propanoic acid?
The InChIKey is KKWFIUHBYJNCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-2-3-4-5-6-7-10-17-12(16)13-9-8-11(14)15/h2-10H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 3-(octoxycarbonylamino)propanoic acid?
3-(octoxycarbonylamino)propanoic acid has a molecular weight of 245.32 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octoxycarbonylamino)propanoic acid is sourced from PubChem (CID 11096866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).