methyl (4Z,8Z)-4,8-dimethyl-12-(4-methylpiperazin-1-yl)-12-oxododeca-4,8-dienoate

C20H34N2O3 — CID 134751815

IUPACmethyl (4Z,8Z)-4,8-dimethyl-12-(4-methylpiperazin-1-yl)-12-oxododeca-4,8-dienoate
SMILESCOC(=O)CC/C(C)=C\CC/C(C)=C\CCC(=O)N1CCN(C)CC1
InChIInChI=1S/C20H34N2O3/c1-17(7-5-8-18(2)11-12-20(24)25-4)9-6-10-19(23)22-15-13-21(3)14-16-22/h8-9H,5-7,10-16H2,1-4H3/b17-9-,18-8-
InChIKeyNCVBXHMUXQRVJI-DWFXYBKLSA-N
MW350.50 g/mol
LogP3.17
Rot. Bonds9

About methyl (4Z,8Z)-4,8-dimethyl-12-(4-methylpiperazin-1-yl)-12-oxododeca-4,8-dienoate

methyl (4Z,8Z)-4,8-dimethyl-12-(4-methylpiperazin-1-yl)-12-oxododeca-4,8-dienoate (PubChem CID 134751815) has the molecular formula C20H34N2O3 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl (4Z,8Z)-4,8-dimethyl-12-(4-methylpiperazin-1-yl)-12-oxododeca-4,8-dienoate.

Molecular Properties

Compound Namemethyl (4Z,8Z)-4,8-dimethyl-12-(4-methylpiperazin-1-yl)-12-oxododeca-4,8-dienoate
PubChem CID134751815
Molecular FormulaC20H34N2O3
Molecular Weight350.50 g/mol
Exact Mass350.26
IUPAC Namemethyl (4Z,8Z)-4,8-dimethyl-12-(4-methylpiperazin-1-yl)-12-oxododeca-4,8-dienoate
SMILESCOC(=O)CC/C(C)=C\CC/C(C)=C\CCC(=O)N1CCN(C)CC1
InChIInChI=1S/C20H34N2O3/c1-17(7-5-8-18(2)11-12-20(24)25-4)9-6-10-19(23)22-15-13-21(3)14-16-22/h8-9H,5-7,10-16H2,1-4H3/b17-9-,18-8-
InChIKeyNCVBXHMUXQRVJI-DWFXYBKLSA-N
XLogP3.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4Z,8Z)-4,8-dimethyl-12-(4-methylpiperazin-1-yl)-12-oxododeca-4,8-dienoate?
The IUPAC name of methyl (4Z,8Z)-4,8-dimethyl-12-(4-methylpiperazin-1-yl)-12-oxododeca-4,8-dienoate (CID 134751815) is methyl (4Z,8Z)-4,8-dimethyl-12-(4-methylpiperazin-1-yl)-12-oxododeca-4,8-dienoate.
What is the SMILES notation for methyl (4Z,8Z)-4,8-dimethyl-12-(4-methylpiperazin-1-yl)-12-oxododeca-4,8-dienoate?
The canonical SMILES for methyl (4Z,8Z)-4,8-dimethyl-12-(4-methylpiperazin-1-yl)-12-oxododeca-4,8-dienoate is COC(=O)CC/C(C)=C\CC/C(C)=C\CCC(=O)N1CCN(C)CC1.
What is the InChIKey of methyl (4Z,8Z)-4,8-dimethyl-12-(4-methylpiperazin-1-yl)-12-oxododeca-4,8-dienoate?
The InChIKey is NCVBXHMUXQRVJI-DWFXYBKLSA-N. The full InChI is InChI=1S/C20H34N2O3/c1-17(7-5-8-18(2)11-12-20(24)25-4)9-6-10-19(23)22-15-13-21(3)14-16-22/h8-9H,5-7,10-16H2,1-4H3/b17-9-,18-8-.
What are the key properties of methyl (4Z,8Z)-4,8-dimethyl-12-(4-methylpiperazin-1-yl)-12-oxododeca-4,8-dienoate?
methyl (4Z,8Z)-4,8-dimethyl-12-(4-methylpiperazin-1-yl)-12-oxododeca-4,8-dienoate has a molecular weight of 350.50 g/mol, XLogP of 3.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z,8Z)-4,8-dimethyl-12-(4-methylpiperazin-1-yl)-12-oxododeca-4,8-dienoate is sourced from PubChem (CID 134751815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).