4-methylpentyl 4-(dicyclohexylamino)-4-oxobutanoate

C22H39NO3 — CID 91701056

IUPAC4-methylpentyl 4-(dicyclohexylamino)-4-oxobutanoate
SMILESCC(C)CCCOC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H39NO3/c1-18(2)10-9-17-26-22(25)16-15-21(24)23(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h18-20H,3-17H2,1-2H3
InChIKeyQPIHWUHNQUKLAI-UHFFFAOYSA-N
MW365.56 g/mol
LogP5.24
Rot. Bonds9

About 4-methylpentyl 4-(dicyclohexylamino)-4-oxobutanoate

4-methylpentyl 4-(dicyclohexylamino)-4-oxobutanoate (PubChem CID 91701056) has the molecular formula C22H39NO3 and a molecular weight of 365.56 g/mol. Its IUPAC name is 4-methylpentyl 4-(dicyclohexylamino)-4-oxobutanoate.

Molecular Properties

Compound Name4-methylpentyl 4-(dicyclohexylamino)-4-oxobutanoate
PubChem CID91701056
Molecular FormulaC22H39NO3
Molecular Weight365.56 g/mol
Exact Mass365.29
IUPAC Name4-methylpentyl 4-(dicyclohexylamino)-4-oxobutanoate
SMILESCC(C)CCCOC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H39NO3/c1-18(2)10-9-17-26-22(25)16-15-21(24)23(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h18-20H,3-17H2,1-2H3
InChIKeyQPIHWUHNQUKLAI-UHFFFAOYSA-N
XLogP5.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 55.24
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

2-[(Dicyclohexylcarbamoyl)-methyl]-malonic acid, diethyl ester
CID 544224
Succinic acid, monoamide, N,N-di(2-ethylhexyl)-, isohexyl ester
CID 91698747
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-dihexyl-, isohexyl ester
CID 91702000
Succinic acid, monoamide, N,N-dicyclohexyl-, propyl ester
CID 91702037

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 4-(dicyclohexylamino)-4-oxobutanoate?
The IUPAC name of 4-methylpentyl 4-(dicyclohexylamino)-4-oxobutanoate (CID 91701056) is 4-methylpentyl 4-(dicyclohexylamino)-4-oxobutanoate.
What is the SMILES notation for 4-methylpentyl 4-(dicyclohexylamino)-4-oxobutanoate?
The canonical SMILES for 4-methylpentyl 4-(dicyclohexylamino)-4-oxobutanoate is CC(C)CCCOC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 4-methylpentyl 4-(dicyclohexylamino)-4-oxobutanoate?
The InChIKey is QPIHWUHNQUKLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO3/c1-18(2)10-9-17-26-22(25)16-15-21(24)23(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h18-20H,3-17H2,1-2H3.
What are the key properties of 4-methylpentyl 4-(dicyclohexylamino)-4-oxobutanoate?
4-methylpentyl 4-(dicyclohexylamino)-4-oxobutanoate has a molecular weight of 365.56 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 4-(dicyclohexylamino)-4-oxobutanoate is sourced from PubChem (CID 91701056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).