decyl 4-(dicyclohexylamino)-4-oxobutanoate

C26H47NO3 — CID 91701075

IUPACdecyl 4-(dicyclohexylamino)-4-oxobutanoate
SMILESCCCCCCCCCCOC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C26H47NO3/c1-2-3-4-5-6-7-8-15-22-30-26(29)21-20-25(28)27(23-16-11-9-12-17-23)24-18-13-10-14-19-24/h23-24H,2-22H2,1H3
InChIKeyWPZCIOBGXORBAC-UHFFFAOYSA-N
MW421.67 g/mol
LogP6.94
Rot. Bonds14

About decyl 4-(dicyclohexylamino)-4-oxobutanoate

decyl 4-(dicyclohexylamino)-4-oxobutanoate (PubChem CID 91701075) has the molecular formula C26H47NO3 and a molecular weight of 421.67 g/mol. Its IUPAC name is decyl 4-(dicyclohexylamino)-4-oxobutanoate.

Molecular Properties

Compound Namedecyl 4-(dicyclohexylamino)-4-oxobutanoate
PubChem CID91701075
Molecular FormulaC26H47NO3
Molecular Weight421.67 g/mol
Exact Mass421.36
IUPAC Namedecyl 4-(dicyclohexylamino)-4-oxobutanoate
SMILESCCCCCCCCCCOC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C26H47NO3/c1-2-3-4-5-6-7-8-15-22-30-26(29)21-20-25(28)27(23-16-11-9-12-17-23)24-18-13-10-14-19-24/h23-24H,2-22H2,1H3
InChIKeyWPZCIOBGXORBAC-UHFFFAOYSA-N
XLogP6.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 56.94
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-, 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 decyl 4-(dicyclohexylamino)-4-oxobutanoate?
The IUPAC name of decyl 4-(dicyclohexylamino)-4-oxobutanoate (CID 91701075) is decyl 4-(dicyclohexylamino)-4-oxobutanoate.
What is the SMILES notation for decyl 4-(dicyclohexylamino)-4-oxobutanoate?
The canonical SMILES for decyl 4-(dicyclohexylamino)-4-oxobutanoate is CCCCCCCCCCOC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of decyl 4-(dicyclohexylamino)-4-oxobutanoate?
The InChIKey is WPZCIOBGXORBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO3/c1-2-3-4-5-6-7-8-15-22-30-26(29)21-20-25(28)27(23-16-11-9-12-17-23)24-18-13-10-14-19-24/h23-24H,2-22H2,1H3.
What are the key properties of decyl 4-(dicyclohexylamino)-4-oxobutanoate?
decyl 4-(dicyclohexylamino)-4-oxobutanoate has a molecular weight of 421.67 g/mol, XLogP of 6.94, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 4-(dicyclohexylamino)-4-oxobutanoate is sourced from PubChem (CID 91701075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).