pentyl 4-(dicyclohexylamino)-4-oxobutanoate

C21H37NO3 — CID 91702039

IUPACpentyl 4-(dicyclohexylamino)-4-oxobutanoate
SMILESCCCCCOC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H37NO3/c1-2-3-10-17-25-21(24)16-15-20(23)22(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h18-19H,2-17H2,1H3
InChIKeyHZCLWYFTPOEDQN-UHFFFAOYSA-N
MW351.53 g/mol
LogP4.99
Rot. Bonds9

About pentyl 4-(dicyclohexylamino)-4-oxobutanoate

pentyl 4-(dicyclohexylamino)-4-oxobutanoate (PubChem CID 91702039) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is pentyl 4-(dicyclohexylamino)-4-oxobutanoate.

Molecular Properties

Compound Namepentyl 4-(dicyclohexylamino)-4-oxobutanoate
PubChem CID91702039
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Namepentyl 4-(dicyclohexylamino)-4-oxobutanoate
SMILESCCCCCOC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C21H37NO3/c1-2-3-10-17-25-21(24)16-15-20(23)22(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h18-19H,2-17H2,1H3
InChIKeyHZCLWYFTPOEDQN-UHFFFAOYSA-N
XLogP4.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.53
LogP ≤ 54.99
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

4-(Dicyclohexylamino)-4-oxobutanoate
CID 40784781
2-[(Dicyclohexylcarbamoyl)-methyl]-malonic acid, diethyl ester
CID 544224
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-, dodecyl ester
CID 91701077
Succinic acid, monoamide, N,N-dicyclohexyl-, isobutyl ester
CID 91701093
Succinic acid, monoamide, N,N-dihexyl-, isobutyl ester
CID 91701687
Succinic acid, monoamide, N,N-dicyclohexyl-, propyl ester
CID 91702037

Frequently Asked Questions

What is the IUPAC name of pentyl 4-(dicyclohexylamino)-4-oxobutanoate?
The IUPAC name of pentyl 4-(dicyclohexylamino)-4-oxobutanoate (CID 91702039) is pentyl 4-(dicyclohexylamino)-4-oxobutanoate.
What is the SMILES notation for pentyl 4-(dicyclohexylamino)-4-oxobutanoate?
The canonical SMILES for pentyl 4-(dicyclohexylamino)-4-oxobutanoate is CCCCCOC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of pentyl 4-(dicyclohexylamino)-4-oxobutanoate?
The InChIKey is HZCLWYFTPOEDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO3/c1-2-3-10-17-25-21(24)16-15-20(23)22(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h18-19H,2-17H2,1H3.
What are the key properties of pentyl 4-(dicyclohexylamino)-4-oxobutanoate?
pentyl 4-(dicyclohexylamino)-4-oxobutanoate has a molecular weight of 351.53 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-(dicyclohexylamino)-4-oxobutanoate is sourced from PubChem (CID 91702039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).