hexyl 4-(dihexylamino)-4-oxobutanoate

C22H43NO3 — CID 91702943

IUPAChexyl 4-(dihexylamino)-4-oxobutanoate
SMILESCCCCCCOC(=O)CCC(=O)N(CCCCCC)CCCCCC
InChIInChI=1S/C22H43NO3/c1-4-7-10-13-18-23(19-14-11-8-5-2)21(24)16-17-22(25)26-20-15-12-9-6-3/h4-20H2,1-3H3
InChIKeyRNGUJEMAWNUVFW-UHFFFAOYSA-N
MW369.59 g/mol
LogP5.88
Rot. Bonds18

About hexyl 4-(dihexylamino)-4-oxobutanoate

hexyl 4-(dihexylamino)-4-oxobutanoate (PubChem CID 91702943) has the molecular formula C22H43NO3 and a molecular weight of 369.59 g/mol. Its IUPAC name is hexyl 4-(dihexylamino)-4-oxobutanoate.

Molecular Properties

Compound Namehexyl 4-(dihexylamino)-4-oxobutanoate
PubChem CID91702943
Molecular FormulaC22H43NO3
Molecular Weight369.59 g/mol
Exact Mass369.32
IUPAC Namehexyl 4-(dihexylamino)-4-oxobutanoate
SMILESCCCCCCOC(=O)CCC(=O)N(CCCCCC)CCCCCC
InChIInChI=1S/C22H43NO3/c1-4-7-10-13-18-23(19-14-11-8-5-2)21(24)16-17-22(25)26-20-15-12-9-6-3/h4-20H2,1-3H3
InChIKeyRNGUJEMAWNUVFW-UHFFFAOYSA-N
XLogP5.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.59
LogP ≤ 55.88
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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Related Compounds

Propyl N,N-diethylsuccinamate
CID 79913
Ethyl 4-(dipropylamino)-4-oxobutanoate
CID 82404
Ethyl 4-(diethylamino)-4-oxobutanoate
CID 347845
4-ethoxy-N,N-dihexylbutanamide
CID 91387324
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate
CID 101458787
Succinic acid, monoamide, N,N-dioctyl-, isobutyl ester
CID 91693379
Succinic acid, monoamide, N,N-di(2-ethylhexyl)-, isohexyl ester
CID 91698747
Succinic acid, monoamide, N,N-dicyclohexyl-, hexyl ester
CID 91701072
Succinic acid, monoamide, N,N-dicyclohexyl-, octyl ester
CID 91701073
Succinic acid, monoamide, N,N-dicyclohexyl-, nonyl ester
CID 91701074
Succinic acid, monoamide, N,N-dicyclohexyl-, decyl ester
CID 91701075
Succinic acid, monoamide, N,N-dicyclohexyl-, undecyl ester
CID 91701076

Frequently Asked Questions

What is the IUPAC name of hexyl 4-(dihexylamino)-4-oxobutanoate?
The IUPAC name of hexyl 4-(dihexylamino)-4-oxobutanoate (CID 91702943) is hexyl 4-(dihexylamino)-4-oxobutanoate.
What is the SMILES notation for hexyl 4-(dihexylamino)-4-oxobutanoate?
The canonical SMILES for hexyl 4-(dihexylamino)-4-oxobutanoate is CCCCCCOC(=O)CCC(=O)N(CCCCCC)CCCCCC.
What is the InChIKey of hexyl 4-(dihexylamino)-4-oxobutanoate?
The InChIKey is RNGUJEMAWNUVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO3/c1-4-7-10-13-18-23(19-14-11-8-5-2)21(24)16-17-22(25)26-20-15-12-9-6-3/h4-20H2,1-3H3.
What are the key properties of hexyl 4-(dihexylamino)-4-oxobutanoate?
hexyl 4-(dihexylamino)-4-oxobutanoate has a molecular weight of 369.59 g/mol, XLogP of 5.88, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-(dihexylamino)-4-oxobutanoate is sourced from PubChem (CID 91702943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).