7-(butoxycarbonylamino)heptylcarbamic acid

C13H26N2O4 — CID 139823149

IUPAC7-(butoxycarbonylamino)heptylcarbamic acid
SMILESCCCCOC(=O)NCCCCCCCNC(=O)O
InChIInChI=1S/C13H26N2O4/c1-2-3-11-19-13(18)15-10-8-6-4-5-7-9-14-12(16)17/h14H,2-11H2,1H3,(H,15,18)(H,16,17)
InChIKeyRSWHHWKOTIMKJY-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.73
Rot. Bonds11

About 7-(butoxycarbonylamino)heptylcarbamic acid

7-(butoxycarbonylamino)heptylcarbamic acid (PubChem CID 139823149) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is 7-(butoxycarbonylamino)heptylcarbamic acid.

Molecular Properties

Compound Name7-(butoxycarbonylamino)heptylcarbamic acid
PubChem CID139823149
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name7-(butoxycarbonylamino)heptylcarbamic acid
SMILESCCCCOC(=O)NCCCCCCCNC(=O)O
InChIInChI=1S/C13H26N2O4/c1-2-3-11-19-13(18)15-10-8-6-4-5-7-9-14-12(16)17/h14H,2-11H2,1H3,(H,15,18)(H,16,17)
InChIKeyRSWHHWKOTIMKJY-UHFFFAOYSA-N
XLogP2.73
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.73
H-Bond Donors ≤ 53
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
hexyl N-tetradecylcarbamate
CID 91739120
3-(propoxycarbonylamino)propylcarbamic acid
CID 139823184
azane;octyl N-octylcarbamate
CID 175531380
butyl N-butylcarbamate;molecular hydrogen
CID 142164887
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
butyl N-(3-hydroxypropyl)carbamate
CID 57302125
butyl 6-(propoxycarbonylamino)hexanoate
CID 91709696
2-hydroxyethyl N-heptylcarbamate
CID 124705283
octadecyl N-propylcarbamate
CID 175015942

Frequently Asked Questions

What is the IUPAC name of 7-(butoxycarbonylamino)heptylcarbamic acid?
The IUPAC name of 7-(butoxycarbonylamino)heptylcarbamic acid (CID 139823149) is 7-(butoxycarbonylamino)heptylcarbamic acid.
What is the SMILES notation for 7-(butoxycarbonylamino)heptylcarbamic acid?
The canonical SMILES for 7-(butoxycarbonylamino)heptylcarbamic acid is CCCCOC(=O)NCCCCCCCNC(=O)O.
What is the InChIKey of 7-(butoxycarbonylamino)heptylcarbamic acid?
The InChIKey is RSWHHWKOTIMKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-2-3-11-19-13(18)15-10-8-6-4-5-7-9-14-12(16)17/h14H,2-11H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 7-(butoxycarbonylamino)heptylcarbamic acid?
7-(butoxycarbonylamino)heptylcarbamic acid has a molecular weight of 274.36 g/mol, XLogP of 2.73, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(butoxycarbonylamino)heptylcarbamic acid is sourced from PubChem (CID 139823149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).