2-butanoyloxyethyl 4-(heptylamino)-4-oxobutanoate

C17H31NO5 — CID 58021767

IUPAC2-butanoyloxyethyl 4-(heptylamino)-4-oxobutanoate
SMILESCCCCCCCNC(=O)CCC(=O)OCCOC(=O)CCC
InChIInChI=1S/C17H31NO5/c1-3-5-6-7-8-12-18-15(19)10-11-17(21)23-14-13-22-16(20)9-4-2/h3-14H2,1-2H3,(H,18,19)
InChIKeyLVQKDGQGLNPLFV-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.74
Rot. Bonds14

About 2-butanoyloxyethyl 4-(heptylamino)-4-oxobutanoate

2-butanoyloxyethyl 4-(heptylamino)-4-oxobutanoate (PubChem CID 58021767) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-butanoyloxyethyl 4-(heptylamino)-4-oxobutanoate.

Molecular Properties

Compound Name2-butanoyloxyethyl 4-(heptylamino)-4-oxobutanoate
PubChem CID58021767
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Name2-butanoyloxyethyl 4-(heptylamino)-4-oxobutanoate
SMILESCCCCCCCNC(=O)CCC(=O)OCCOC(=O)CCC
InChIInChI=1S/C17H31NO5/c1-3-5-6-7-8-12-18-15(19)10-11-17(21)23-14-13-22-16(20)9-4-2/h3-14H2,1-2H3,(H,18,19)
InChIKeyLVQKDGQGLNPLFV-UHFFFAOYSA-N
XLogP2.74
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butanoyloxyethyl 4-(heptylamino)-4-oxobutanoate?
The IUPAC name of 2-butanoyloxyethyl 4-(heptylamino)-4-oxobutanoate (CID 58021767) is 2-butanoyloxyethyl 4-(heptylamino)-4-oxobutanoate.
What is the SMILES notation for 2-butanoyloxyethyl 4-(heptylamino)-4-oxobutanoate?
The canonical SMILES for 2-butanoyloxyethyl 4-(heptylamino)-4-oxobutanoate is CCCCCCCNC(=O)CCC(=O)OCCOC(=O)CCC.
What is the InChIKey of 2-butanoyloxyethyl 4-(heptylamino)-4-oxobutanoate?
The InChIKey is LVQKDGQGLNPLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO5/c1-3-5-6-7-8-12-18-15(19)10-11-17(21)23-14-13-22-16(20)9-4-2/h3-14H2,1-2H3,(H,18,19).
What are the key properties of 2-butanoyloxyethyl 4-(heptylamino)-4-oxobutanoate?
2-butanoyloxyethyl 4-(heptylamino)-4-oxobutanoate has a molecular weight of 329.44 g/mol, XLogP of 2.74, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyloxyethyl 4-(heptylamino)-4-oxobutanoate is sourced from PubChem (CID 58021767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).