dodecyl 4-(dicyclohexylamino)-4-oxobutanoate

C28H51NO3 — CID 91701077

IUPACdodecyl 4-(dicyclohexylamino)-4-oxobutanoate
SMILESCCCCCCCCCCCCOC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C28H51NO3/c1-2-3-4-5-6-7-8-9-10-17-24-32-28(31)23-22-27(30)29(25-18-13-11-14-19-25)26-20-15-12-16-21-26/h25-26H,2-24H2,1H3
InChIKeySKDFUMSXSCDEMH-UHFFFAOYSA-N
MW449.72 g/mol
LogP7.72
Rot. Bonds16

About dodecyl 4-(dicyclohexylamino)-4-oxobutanoate

dodecyl 4-(dicyclohexylamino)-4-oxobutanoate (PubChem CID 91701077) has the molecular formula C28H51NO3 and a molecular weight of 449.72 g/mol. Its IUPAC name is dodecyl 4-(dicyclohexylamino)-4-oxobutanoate.

Molecular Properties

Compound Namedodecyl 4-(dicyclohexylamino)-4-oxobutanoate
PubChem CID91701077
Molecular FormulaC28H51NO3
Molecular Weight449.72 g/mol
Exact Mass449.39
IUPAC Namedodecyl 4-(dicyclohexylamino)-4-oxobutanoate
SMILESCCCCCCCCCCCCOC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C28H51NO3/c1-2-3-4-5-6-7-8-9-10-17-24-32-28(31)23-22-27(30)29(25-18-13-11-14-19-25)26-20-15-12-16-21-26/h25-26H,2-24H2,1H3
InChIKeySKDFUMSXSCDEMH-UHFFFAOYSA-N
XLogP7.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.72
LogP ≤ 57.72
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

Succinic acid, monoamide, N,N-dicyclohexyl-, isohexyl ester
CID 91701056
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
Succinic acid, monoamide, N,N-dicyclohexyl-, isobutyl ester
CID 91701093
Succinic acid, monoamide, N,N-dicyclohexyl-, propyl ester
CID 91702037
Succinic acid, monoamide, N,N-dicyclohexyl-, butyl ester
CID 91702038
Succinic acid, monoamide, N,N-dicyclohexyl-, pentyl ester
CID 91702039
Succinic acid, monoamide, N,N-dioctyl-, propyl ester
CID 91702582
Succinic acid, monoamide, N,N-dihexyl-, hexyl ester
CID 91702943

Frequently Asked Questions

What is the IUPAC name of dodecyl 4-(dicyclohexylamino)-4-oxobutanoate?
The IUPAC name of dodecyl 4-(dicyclohexylamino)-4-oxobutanoate (CID 91701077) is dodecyl 4-(dicyclohexylamino)-4-oxobutanoate.
What is the SMILES notation for dodecyl 4-(dicyclohexylamino)-4-oxobutanoate?
The canonical SMILES for dodecyl 4-(dicyclohexylamino)-4-oxobutanoate is CCCCCCCCCCCCOC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of dodecyl 4-(dicyclohexylamino)-4-oxobutanoate?
The InChIKey is SKDFUMSXSCDEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51NO3/c1-2-3-4-5-6-7-8-9-10-17-24-32-28(31)23-22-27(30)29(25-18-13-11-14-19-25)26-20-15-12-16-21-26/h25-26H,2-24H2,1H3.
What are the key properties of dodecyl 4-(dicyclohexylamino)-4-oxobutanoate?
dodecyl 4-(dicyclohexylamino)-4-oxobutanoate has a molecular weight of 449.72 g/mol, XLogP of 7.72, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-(dicyclohexylamino)-4-oxobutanoate is sourced from PubChem (CID 91701077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).