diethyl 4-methylpentadecanedioate

C20H38O4 — CID 87116582

IUPACdiethyl 4-methylpentadecanedioate
SMILESCCOC(=O)CCCCCCCCCCC(C)CCC(=O)OCC
InChIInChI=1S/C20H38O4/c1-4-23-19(21)15-13-11-9-7-6-8-10-12-14-18(3)16-17-20(22)24-5-2/h18H,4-17H2,1-3H3
InChIKeyZXOLRMAZMMWJLU-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.43
Rot. Bonds16

About diethyl 4-methylpentadecanedioate

diethyl 4-methylpentadecanedioate (PubChem CID 87116582) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is diethyl 4-methylpentadecanedioate.

Molecular Properties

Compound Namediethyl 4-methylpentadecanedioate
PubChem CID87116582
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Namediethyl 4-methylpentadecanedioate
SMILESCCOC(=O)CCCCCCCCCCC(C)CCC(=O)OCC
InChIInChI=1S/C20H38O4/c1-4-23-19(21)15-13-11-9-7-6-8-10-12-14-18(3)16-17-20(22)24-5-2/h18H,4-17H2,1-3H3
InChIKeyZXOLRMAZMMWJLU-UHFFFAOYSA-N
XLogP5.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 4-methylhexadecanedioate
CID 87116556
ethyl (4S)-4-methylnonanoate
CID 92950939
dipropyl 4-methylpentadecanedioate
CID 87116184
dipropyl 4-methylicosanedioate
CID 87117067
ethyl 17-methyloctadecanoate
CID 122524767
dioctyl 4-methyloctadecanedioate
CID 87117142
dioctyl 4-methylicosanedioate
CID 87117346
dipentyl 4-methylicosanedioate
CID 87117326
dipentyl 4-methylheptadecanedioate
CID 87117685
ethyl 4-methyl-8-oxooctanoate
CID 71371354
diethyl icosanedioate
CID 5058538
diethyl 2-methyltridecanedioate
CID 87116359

Frequently Asked Questions

What is the IUPAC name of diethyl 4-methylpentadecanedioate?
The IUPAC name of diethyl 4-methylpentadecanedioate (CID 87116582) is diethyl 4-methylpentadecanedioate.
What is the SMILES notation for diethyl 4-methylpentadecanedioate?
The canonical SMILES for diethyl 4-methylpentadecanedioate is CCOC(=O)CCCCCCCCCCC(C)CCC(=O)OCC.
What is the InChIKey of diethyl 4-methylpentadecanedioate?
The InChIKey is ZXOLRMAZMMWJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-4-23-19(21)15-13-11-9-7-6-8-10-12-14-18(3)16-17-20(22)24-5-2/h18H,4-17H2,1-3H3.
What are the key properties of diethyl 4-methylpentadecanedioate?
diethyl 4-methylpentadecanedioate has a molecular weight of 342.52 g/mol, XLogP of 5.43, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methylpentadecanedioate is sourced from PubChem (CID 87116582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).