hexyl 3-(hexoxycarbonylamino)butanoate

C17H33NO4 — CID 91729746

IUPAChexyl 3-(hexoxycarbonylamino)butanoate
SMILESCCCCCCOC(=O)CC(C)NC(=O)OCCCCCC
InChIInChI=1S/C17H33NO4/c1-4-6-8-10-12-21-16(19)14-15(3)18-17(20)22-13-11-9-7-5-2/h15H,4-14H2,1-3H3,(H,18,20)
InChIKeyBZDDEXPMKHDDOQ-UHFFFAOYSA-N
MW315.45 g/mol
LogP4.20
Rot. Bonds13

About hexyl 3-(hexoxycarbonylamino)butanoate

hexyl 3-(hexoxycarbonylamino)butanoate (PubChem CID 91729746) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is hexyl 3-(hexoxycarbonylamino)butanoate.

Molecular Properties

Compound Namehexyl 3-(hexoxycarbonylamino)butanoate
PubChem CID91729746
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Namehexyl 3-(hexoxycarbonylamino)butanoate
SMILESCCCCCCOC(=O)CC(C)NC(=O)OCCCCCC
InChIInChI=1S/C17H33NO4/c1-4-6-8-10-12-21-16(19)14-15(3)18-17(20)22-13-11-9-7-5-2/h15H,4-14H2,1-3H3,(H,18,20)
InChIKeyBZDDEXPMKHDDOQ-UHFFFAOYSA-N
XLogP4.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decyl 3-(propoxycarbonylamino)butanoate
CID 91714376
decyl 3-(2-ethylhexoxycarbonylamino)butanoate
CID 91737898
nonyl 3-methylbutanoate
CID 5463914
butyl 3-(2-ethylhexoxycarbonylamino)butanoate
CID 91722834
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
(2S)-2-(hexoxycarbonylamino)propanoic acid
CID 139881168
dodecyl 3-hydroxybutanoate
CID 18955122
tetradecyl 2-(propoxycarbonylamino)propanoate
CID 6422780
1-O-methyl 4-O-octadecyl 2-methylbutanedioate
CID 66548315
butyl N-(1-iodopropan-2-yl)carbamate
CID 54517423
hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340
3-methyl-2-(tetradecoxycarbonylamino)butanoic acid
CID 18699362

Frequently Asked Questions

What is the IUPAC name of hexyl 3-(hexoxycarbonylamino)butanoate?
The IUPAC name of hexyl 3-(hexoxycarbonylamino)butanoate (CID 91729746) is hexyl 3-(hexoxycarbonylamino)butanoate.
What is the SMILES notation for hexyl 3-(hexoxycarbonylamino)butanoate?
The canonical SMILES for hexyl 3-(hexoxycarbonylamino)butanoate is CCCCCCOC(=O)CC(C)NC(=O)OCCCCCC.
What is the InChIKey of hexyl 3-(hexoxycarbonylamino)butanoate?
The InChIKey is BZDDEXPMKHDDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO4/c1-4-6-8-10-12-21-16(19)14-15(3)18-17(20)22-13-11-9-7-5-2/h15H,4-14H2,1-3H3,(H,18,20).
What are the key properties of hexyl 3-(hexoxycarbonylamino)butanoate?
hexyl 3-(hexoxycarbonylamino)butanoate has a molecular weight of 315.45 g/mol, XLogP of 4.20, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-(hexoxycarbonylamino)butanoate is sourced from PubChem (CID 91729746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).