octyl 4-(dihexylamino)-4-oxobutanoate

C24H47NO3 — CID 91702945

IUPACoctyl 4-(dihexylamino)-4-oxobutanoate
SMILESCCCCCCCCOC(=O)CCC(=O)N(CCCCCC)CCCCCC
InChIInChI=1S/C24H47NO3/c1-4-7-10-13-14-17-22-28-24(27)19-18-23(26)25(20-15-11-8-5-2)21-16-12-9-6-3/h4-22H2,1-3H3
InChIKeyPECQEPZXMQZQJS-UHFFFAOYSA-N
MW397.64 g/mol
LogP6.66
Rot. Bonds20

About octyl 4-(dihexylamino)-4-oxobutanoate

octyl 4-(dihexylamino)-4-oxobutanoate (PubChem CID 91702945) has the molecular formula C24H47NO3 and a molecular weight of 397.64 g/mol. Its IUPAC name is octyl 4-(dihexylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameoctyl 4-(dihexylamino)-4-oxobutanoate
PubChem CID91702945
Molecular FormulaC24H47NO3
Molecular Weight397.64 g/mol
Exact Mass397.36
IUPAC Nameoctyl 4-(dihexylamino)-4-oxobutanoate
SMILESCCCCCCCCOC(=O)CCC(=O)N(CCCCCC)CCCCCC
InChIInChI=1S/C24H47NO3/c1-4-7-10-13-14-17-22-28-24(27)19-18-23(26)25(20-15-11-8-5-2)21-16-12-9-6-3/h4-22H2,1-3H3
InChIKeyPECQEPZXMQZQJS-UHFFFAOYSA-N
XLogP6.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.64
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 octyl 4-(dihexylamino)-4-oxobutanoate?
The IUPAC name of octyl 4-(dihexylamino)-4-oxobutanoate (CID 91702945) is octyl 4-(dihexylamino)-4-oxobutanoate.
What is the SMILES notation for octyl 4-(dihexylamino)-4-oxobutanoate?
The canonical SMILES for octyl 4-(dihexylamino)-4-oxobutanoate is CCCCCCCCOC(=O)CCC(=O)N(CCCCCC)CCCCCC.
What is the InChIKey of octyl 4-(dihexylamino)-4-oxobutanoate?
The InChIKey is PECQEPZXMQZQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO3/c1-4-7-10-13-14-17-22-28-24(27)19-18-23(26)25(20-15-11-8-5-2)21-16-12-9-6-3/h4-22H2,1-3H3.
What are the key properties of octyl 4-(dihexylamino)-4-oxobutanoate?
octyl 4-(dihexylamino)-4-oxobutanoate has a molecular weight of 397.64 g/mol, XLogP of 6.66, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-(dihexylamino)-4-oxobutanoate is sourced from PubChem (CID 91702945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).