hexyl 4-(dicyclohexylamino)-4-oxobutanoate

C22H39NO3 — CID 91701072

IUPAChexyl 4-(dicyclohexylamino)-4-oxobutanoate
SMILESCCCCCCOC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H39NO3/c1-2-3-4-11-18-26-22(25)17-16-21(24)23(19-12-7-5-8-13-19)20-14-9-6-10-15-20/h19-20H,2-18H2,1H3
InChIKeyZJPIPKFPWHYJOG-UHFFFAOYSA-N
MW365.56 g/mol
LogP5.38
Rot. Bonds10

About hexyl 4-(dicyclohexylamino)-4-oxobutanoate

hexyl 4-(dicyclohexylamino)-4-oxobutanoate (PubChem CID 91701072) has the molecular formula C22H39NO3 and a molecular weight of 365.56 g/mol. Its IUPAC name is hexyl 4-(dicyclohexylamino)-4-oxobutanoate.

Molecular Properties

Compound Namehexyl 4-(dicyclohexylamino)-4-oxobutanoate
PubChem CID91701072
Molecular FormulaC22H39NO3
Molecular Weight365.56 g/mol
Exact Mass365.29
IUPAC Namehexyl 4-(dicyclohexylamino)-4-oxobutanoate
SMILESCCCCCCOC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H39NO3/c1-2-3-4-11-18-26-22(25)17-16-21(24)23(19-12-7-5-8-13-19)20-14-9-6-10-15-20/h19-20H,2-18H2,1H3
InChIKeyZJPIPKFPWHYJOG-UHFFFAOYSA-N
XLogP5.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 55.38
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-O-cycloheptyl 1-O-octadecyl butanedioate
CID 91710592
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
tetradecyl 4-[hydroxy(methyl)amino]-4-oxobutanoate
CID 21353505
butyl N,N-dicyclohexylcarbamate
CID 13416417
6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate
CID 91713281
1-O-hexadecyl 4-O-(2-methylcyclohexyl) butanedioate
CID 91710490
dodecyl 4-[methyl(octadecyl)amino]-4-oxobutanoate
CID 101425995
pentyl N-cyclohexyl-N-methylcarbamate
CID 141208819
butyl 3-[cyclohexyl(methyl)amino]-3-oxopropanoate
CID 57064221

Frequently Asked Questions

What is the IUPAC name of hexyl 4-(dicyclohexylamino)-4-oxobutanoate?
The IUPAC name of hexyl 4-(dicyclohexylamino)-4-oxobutanoate (CID 91701072) is hexyl 4-(dicyclohexylamino)-4-oxobutanoate.
What is the SMILES notation for hexyl 4-(dicyclohexylamino)-4-oxobutanoate?
The canonical SMILES for hexyl 4-(dicyclohexylamino)-4-oxobutanoate is CCCCCCOC(=O)CCC(=O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of hexyl 4-(dicyclohexylamino)-4-oxobutanoate?
The InChIKey is ZJPIPKFPWHYJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO3/c1-2-3-4-11-18-26-22(25)17-16-21(24)23(19-12-7-5-8-13-19)20-14-9-6-10-15-20/h19-20H,2-18H2,1H3.
What are the key properties of hexyl 4-(dicyclohexylamino)-4-oxobutanoate?
hexyl 4-(dicyclohexylamino)-4-oxobutanoate has a molecular weight of 365.56 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-(dicyclohexylamino)-4-oxobutanoate is sourced from PubChem (CID 91701072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).