dodecyl 3-[[5-[(3-dodecoxy-3-oxopropyl)amino]-1,3,3-trimethylcyclohexyl]methylamino]propanoate

C40H78N2O4 — CID 90207658

IUPACdodecyl 3-[[5-[(3-dodecoxy-3-oxopropyl)amino]-1,3,3-trimethylcyclohexyl]methylamino]propanoate
SMILESCCCCCCCCCCCCOC(=O)CCNCC1(C)CC(NCCC(=O)OCCCCCCCCCCCC)CC(C)(C)C1
InChIInChI=1S/C40H78N2O4/c1-6-8-10-12-14-16-18-20-22-24-30-45-37(43)26-28-41-35-40(5)33-36(32-39(3,4)34-40)42-29-27-38(44)46-31-25-23-21-19-17-15-13-11-9-7-2/h36,41-42H,6-35H2,1-5H3
InChIKeyUTPSLNWBJOFULA-UHFFFAOYSA-N
MW651.07 g/mol
LogP10.46
Rot. Bonds31

About dodecyl 3-[[5-[(3-dodecoxy-3-oxopropyl)amino]-1,3,3-trimethylcyclohexyl]methylamino]propanoate

dodecyl 3-[[5-[(3-dodecoxy-3-oxopropyl)amino]-1,3,3-trimethylcyclohexyl]methylamino]propanoate (PubChem CID 90207658) has the molecular formula C40H78N2O4 and a molecular weight of 651.07 g/mol. Its IUPAC name is dodecyl 3-[[5-[(3-dodecoxy-3-oxopropyl)amino]-1,3,3-trimethylcyclohexyl]methylamino]propanoate.

Molecular Properties

Compound Namedodecyl 3-[[5-[(3-dodecoxy-3-oxopropyl)amino]-1,3,3-trimethylcyclohexyl]methylamino]propanoate
PubChem CID90207658
Molecular FormulaC40H78N2O4
Molecular Weight651.07 g/mol
Exact Mass650.60
IUPAC Namedodecyl 3-[[5-[(3-dodecoxy-3-oxopropyl)amino]-1,3,3-trimethylcyclohexyl]methylamino]propanoate
SMILESCCCCCCCCCCCCOC(=O)CCNCC1(C)CC(NCCC(=O)OCCCCCCCCCCCC)CC(C)(C)C1
InChIInChI=1S/C40H78N2O4/c1-6-8-10-12-14-16-18-20-22-24-30-45-37(43)26-28-41-35-40(5)33-36(32-39(3,4)34-40)42-29-27-38(44)46-31-25-23-21-19-17-15-13-11-9-7-2/h36,41-42H,6-35H2,1-5H3
InChIKeyUTPSLNWBJOFULA-UHFFFAOYSA-N
XLogP10.46
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.07
LogP ≤ 510.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze dodecyl 3-[[5-[(3-dodecoxy-3-oxopropyl)amino]-1,3,3-trimethylcyclohexyl]methylamino]propanoate with MolForge

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Related Compounds

[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 154014296
butyl 3-(cyclopropylamino)propanoate
CID 60649312
heptyl 3-(ethylamino)propanoate
CID 62328311
O-decyl N-[3-[(decoxycarbothioylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamothioate
CID 118660514
dodecyl 3-[[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-(3-dodecoxy-3-oxopropyl)amino]propanoate
CID 90207654
1-hexyl-3-[3-[(hexylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea
CID 102304499
3,3,5,5-tetramethyl-N-pentylcyclohexan-1-amine
CID 112681822
undecyl 6-[(4-hydroxycyclohexyl)amino]hexanoate
CID 170698268
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
dodecyl tridecanoate;N-octyloctan-1-amine
CID 88604290

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-[[5-[(3-dodecoxy-3-oxopropyl)amino]-1,3,3-trimethylcyclohexyl]methylamino]propanoate?
The IUPAC name of dodecyl 3-[[5-[(3-dodecoxy-3-oxopropyl)amino]-1,3,3-trimethylcyclohexyl]methylamino]propanoate (CID 90207658) is dodecyl 3-[[5-[(3-dodecoxy-3-oxopropyl)amino]-1,3,3-trimethylcyclohexyl]methylamino]propanoate.
What is the SMILES notation for dodecyl 3-[[5-[(3-dodecoxy-3-oxopropyl)amino]-1,3,3-trimethylcyclohexyl]methylamino]propanoate?
The canonical SMILES for dodecyl 3-[[5-[(3-dodecoxy-3-oxopropyl)amino]-1,3,3-trimethylcyclohexyl]methylamino]propanoate is CCCCCCCCCCCCOC(=O)CCNCC1(C)CC(NCCC(=O)OCCCCCCCCCCCC)CC(C)(C)C1.
What is the InChIKey of dodecyl 3-[[5-[(3-dodecoxy-3-oxopropyl)amino]-1,3,3-trimethylcyclohexyl]methylamino]propanoate?
The InChIKey is UTPSLNWBJOFULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78N2O4/c1-6-8-10-12-14-16-18-20-22-24-30-45-37(43)26-28-41-35-40(5)33-36(32-39(3,4)34-40)42-29-27-38(44)46-31-25-23-21-19-17-15-13-11-9-7-2/h36,41-42H,6-35H2,1-5H3.
What are the key properties of dodecyl 3-[[5-[(3-dodecoxy-3-oxopropyl)amino]-1,3,3-trimethylcyclohexyl]methylamino]propanoate?
dodecyl 3-[[5-[(3-dodecoxy-3-oxopropyl)amino]-1,3,3-trimethylcyclohexyl]methylamino]propanoate has a molecular weight of 651.07 g/mol, XLogP of 10.46, 31 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-[[5-[(3-dodecoxy-3-oxopropyl)amino]-1,3,3-trimethylcyclohexyl]methylamino]propanoate is sourced from PubChem (CID 90207658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).