undecyl 4-(dicyclohexylamino)-4-oxobutanoate

C27H49NO3 — CID 91701076

IUPACundecyl 4-(dicyclohexylamino)-4-oxobutanoate
SMILESCCCCCCCCCCCOC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C27H49NO3/c1-2-3-4-5-6-7-8-9-16-23-31-27(30)22-21-26(29)28(24-17-12-10-13-18-24)25-19-14-11-15-20-25/h24-25H,2-23H2,1H3
InChIKeySQJYDQSNZYQVGR-UHFFFAOYSA-N
MW435.69 g/mol
LogP7.33
Rot. Bonds15

About undecyl 4-(dicyclohexylamino)-4-oxobutanoate

undecyl 4-(dicyclohexylamino)-4-oxobutanoate (PubChem CID 91701076) has the molecular formula C27H49NO3 and a molecular weight of 435.69 g/mol. Its IUPAC name is undecyl 4-(dicyclohexylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameundecyl 4-(dicyclohexylamino)-4-oxobutanoate
PubChem CID91701076
Molecular FormulaC27H49NO3
Molecular Weight435.69 g/mol
Exact Mass435.37
IUPAC Nameundecyl 4-(dicyclohexylamino)-4-oxobutanoate
SMILESCCCCCCCCCCCOC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C27H49NO3/c1-2-3-4-5-6-7-8-9-16-23-31-27(30)22-21-26(29)28(24-17-12-10-13-18-24)25-19-14-11-15-20-25/h24-25H,2-23H2,1H3
InChIKeySQJYDQSNZYQVGR-UHFFFAOYSA-N
XLogP7.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.69
LogP ≤ 57.33
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-, 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 undecyl 4-(dicyclohexylamino)-4-oxobutanoate?
The IUPAC name of undecyl 4-(dicyclohexylamino)-4-oxobutanoate (CID 91701076) is undecyl 4-(dicyclohexylamino)-4-oxobutanoate.
What is the SMILES notation for undecyl 4-(dicyclohexylamino)-4-oxobutanoate?
The canonical SMILES for undecyl 4-(dicyclohexylamino)-4-oxobutanoate is CCCCCCCCCCCOC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of undecyl 4-(dicyclohexylamino)-4-oxobutanoate?
The InChIKey is SQJYDQSNZYQVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49NO3/c1-2-3-4-5-6-7-8-9-16-23-31-27(30)22-21-26(29)28(24-17-12-10-13-18-24)25-19-14-11-15-20-25/h24-25H,2-23H2,1H3.
What are the key properties of undecyl 4-(dicyclohexylamino)-4-oxobutanoate?
undecyl 4-(dicyclohexylamino)-4-oxobutanoate has a molecular weight of 435.69 g/mol, XLogP of 7.33, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 4-(dicyclohexylamino)-4-oxobutanoate is sourced from PubChem (CID 91701076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).