diethyl 4-methylhexadecanedioate

C21H40O4 — CID 87116556

IUPACdiethyl 4-methylhexadecanedioate
SMILESCCOC(=O)CCCCCCCCCCCC(C)CCC(=O)OCC
InChIInChI=1S/C21H40O4/c1-4-24-20(22)16-14-12-10-8-6-7-9-11-13-15-19(3)17-18-21(23)25-5-2/h19H,4-18H2,1-3H3
InChIKeyRNCYJZXOQVSJFA-UHFFFAOYSA-N
MW356.55 g/mol
LogP5.82
Rot. Bonds17

About diethyl 4-methylhexadecanedioate

diethyl 4-methylhexadecanedioate (PubChem CID 87116556) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is diethyl 4-methylhexadecanedioate.

Molecular Properties

Compound Namediethyl 4-methylhexadecanedioate
PubChem CID87116556
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Namediethyl 4-methylhexadecanedioate
SMILESCCOC(=O)CCCCCCCCCCCC(C)CCC(=O)OCC
InChIInChI=1S/C21H40O4/c1-4-24-20(22)16-14-12-10-8-6-7-9-11-13-15-19(3)17-18-21(23)25-5-2/h19H,4-18H2,1-3H3
InChIKeyRNCYJZXOQVSJFA-UHFFFAOYSA-N
XLogP5.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.82
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-methylpentadecanedioate
CID 87116582
ethyl (4S)-4-methylnonanoate
CID 92950939
dipropyl 4-methylpentadecanedioate
CID 87116184
dipropyl 4-methylicosanedioate
CID 87117067
ethyl 17-methyloctadecanoate
CID 122524767
dioctyl 4-methylicosanedioate
CID 87117346
dioctyl 4-methyloctadecanedioate
CID 87117142
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-methylhexadecanedioate?
The IUPAC name of diethyl 4-methylhexadecanedioate (CID 87116556) is diethyl 4-methylhexadecanedioate.
What is the SMILES notation for diethyl 4-methylhexadecanedioate?
The canonical SMILES for diethyl 4-methylhexadecanedioate is CCOC(=O)CCCCCCCCCCCC(C)CCC(=O)OCC.
What is the InChIKey of diethyl 4-methylhexadecanedioate?
The InChIKey is RNCYJZXOQVSJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-4-24-20(22)16-14-12-10-8-6-7-9-11-13-15-19(3)17-18-21(23)25-5-2/h19H,4-18H2,1-3H3.
What are the key properties of diethyl 4-methylhexadecanedioate?
diethyl 4-methylhexadecanedioate has a molecular weight of 356.55 g/mol, XLogP of 5.82, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methylhexadecanedioate is sourced from PubChem (CID 87116556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).