2-[9-(2-butyloctoxy)-9-oxononyl]dodecyl 4-methylpiperazine-1-carboxylate;methane

C40H80N2O4 — CID 159905305

IUPAC2-[9-(2-butyloctoxy)-9-oxononyl]dodecyl 4-methylpiperazine-1-carboxylate;methane
SMILESC.CCCCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)COC(=O)N1CCN(C)CC1
InChIInChI=1S/C39H76N2O4.CH4/c1-5-8-11-13-14-15-18-22-27-37(35-45-39(43)41-32-30-40(4)31-33-41)28-23-19-16-17-20-24-29-38(42)44-34-36(25-10-7-3)26-21-12-9-6-2;/h36-37H,5-35H2,1-4H3;1H4
InChIKeyNWMOBNWNPAQFEO-UHFFFAOYSA-N
MW653.09 g/mol
LogP11.59
Rot. Bonds30

About 2-[9-(2-butyloctoxy)-9-oxononyl]dodecyl 4-methylpiperazine-1-carboxylate;methane

2-[9-(2-butyloctoxy)-9-oxononyl]dodecyl 4-methylpiperazine-1-carboxylate;methane (PubChem CID 159905305) has the molecular formula C40H80N2O4 and a molecular weight of 653.09 g/mol. Its IUPAC name is 2-[9-(2-butyloctoxy)-9-oxononyl]dodecyl 4-methylpiperazine-1-carboxylate;methane.

Molecular Properties

Compound Name2-[9-(2-butyloctoxy)-9-oxononyl]dodecyl 4-methylpiperazine-1-carboxylate;methane
PubChem CID159905305
Molecular FormulaC40H80N2O4
Molecular Weight653.09 g/mol
Exact Mass652.61
IUPAC Name2-[9-(2-butyloctoxy)-9-oxononyl]dodecyl 4-methylpiperazine-1-carboxylate;methane
SMILESC.CCCCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)COC(=O)N1CCN(C)CC1
InChIInChI=1S/C39H76N2O4.CH4/c1-5-8-11-13-14-15-18-22-27-37(35-45-39(43)41-32-30-40(4)31-33-41)28-23-19-16-17-20-24-29-38(42)44-34-36(25-10-7-3)26-21-12-9-6-2;/h36-37H,5-35H2,1-4H3;1H4
InChIKeyNWMOBNWNPAQFEO-UHFFFAOYSA-N
XLogP11.59
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.09
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
2-octyldodecyl 5-[2-(4-methylpiperazin-1-yl)ethyl-[5-(2-octyldodecoxy)-5-oxopentyl]amino]pentanoate
CID 164814001
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-butyloctyl 8-bromooctanoate
CID 129071902
1-O-(2-hexylnonyl) 13-O-(2-hexyloctyl) 7-oxotridecanedioate
CID 166055312
2-hexyldecyl 8-aminooctadecanoate
CID 169107507
2-hexyldecyl 10-oxopentadecanoate
CID 166099215
2-butyloctyl 8-chloro-8-oxooctanoate
CID 169107753

Frequently Asked Questions

What is the IUPAC name of 2-[9-(2-butyloctoxy)-9-oxononyl]dodecyl 4-methylpiperazine-1-carboxylate;methane?
The IUPAC name of 2-[9-(2-butyloctoxy)-9-oxononyl]dodecyl 4-methylpiperazine-1-carboxylate;methane (CID 159905305) is 2-[9-(2-butyloctoxy)-9-oxononyl]dodecyl 4-methylpiperazine-1-carboxylate;methane.
What is the SMILES notation for 2-[9-(2-butyloctoxy)-9-oxononyl]dodecyl 4-methylpiperazine-1-carboxylate;methane?
The canonical SMILES for 2-[9-(2-butyloctoxy)-9-oxononyl]dodecyl 4-methylpiperazine-1-carboxylate;methane is C.CCCCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)COC(=O)N1CCN(C)CC1.
What is the InChIKey of 2-[9-(2-butyloctoxy)-9-oxononyl]dodecyl 4-methylpiperazine-1-carboxylate;methane?
The InChIKey is NWMOBNWNPAQFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76N2O4.CH4/c1-5-8-11-13-14-15-18-22-27-37(35-45-39(43)41-32-30-40(4)31-33-41)28-23-19-16-17-20-24-29-38(42)44-34-36(25-10-7-3)26-21-12-9-6-2;/h36-37H,5-35H2,1-4H3;1H4.
What are the key properties of 2-[9-(2-butyloctoxy)-9-oxononyl]dodecyl 4-methylpiperazine-1-carboxylate;methane?
2-[9-(2-butyloctoxy)-9-oxononyl]dodecyl 4-methylpiperazine-1-carboxylate;methane has a molecular weight of 653.09 g/mol, XLogP of 11.59, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(2-butyloctoxy)-9-oxononyl]dodecyl 4-methylpiperazine-1-carboxylate;methane is sourced from PubChem (CID 159905305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).