octyl 4-(dicyclohexylamino)-4-oxobutanoate

C24H43NO3 — CID 91701073

IUPACoctyl 4-(dicyclohexylamino)-4-oxobutanoate
SMILESCCCCCCCCOC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C24H43NO3/c1-2-3-4-5-6-13-20-28-24(27)19-18-23(26)25(21-14-9-7-10-15-21)22-16-11-8-12-17-22/h21-22H,2-20H2,1H3
InChIKeyZKONOIFSMPGWKD-UHFFFAOYSA-N
MW393.61 g/mol
LogP6.16
Rot. Bonds12

About octyl 4-(dicyclohexylamino)-4-oxobutanoate

octyl 4-(dicyclohexylamino)-4-oxobutanoate (PubChem CID 91701073) has the molecular formula C24H43NO3 and a molecular weight of 393.61 g/mol. Its IUPAC name is octyl 4-(dicyclohexylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameoctyl 4-(dicyclohexylamino)-4-oxobutanoate
PubChem CID91701073
Molecular FormulaC24H43NO3
Molecular Weight393.61 g/mol
Exact Mass393.32
IUPAC Nameoctyl 4-(dicyclohexylamino)-4-oxobutanoate
SMILESCCCCCCCCOC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C24H43NO3/c1-2-3-4-5-6-13-20-28-24(27)19-18-23(26)25(21-14-9-7-10-15-21)22-16-11-8-12-17-22/h21-22H,2-20H2,1H3
InChIKeyZKONOIFSMPGWKD-UHFFFAOYSA-N
XLogP6.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.61
LogP ≤ 56.16
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-, 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-, dodecyl ester
CID 91701077
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 octyl 4-(dicyclohexylamino)-4-oxobutanoate?
The IUPAC name of octyl 4-(dicyclohexylamino)-4-oxobutanoate (CID 91701073) is octyl 4-(dicyclohexylamino)-4-oxobutanoate.
What is the SMILES notation for octyl 4-(dicyclohexylamino)-4-oxobutanoate?
The canonical SMILES for octyl 4-(dicyclohexylamino)-4-oxobutanoate is CCCCCCCCOC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of octyl 4-(dicyclohexylamino)-4-oxobutanoate?
The InChIKey is ZKONOIFSMPGWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO3/c1-2-3-4-5-6-13-20-28-24(27)19-18-23(26)25(21-14-9-7-10-15-21)22-16-11-8-12-17-22/h21-22H,2-20H2,1H3.
What are the key properties of octyl 4-(dicyclohexylamino)-4-oxobutanoate?
octyl 4-(dicyclohexylamino)-4-oxobutanoate has a molecular weight of 393.61 g/mol, XLogP of 6.16, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-(dicyclohexylamino)-4-oxobutanoate is sourced from PubChem (CID 91701073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).