diethyl 2-methylicosanedioate

C25H48O4 — CID 87117877

IUPACdiethyl 2-methylicosanedioate
SMILESCCOC(=O)CCCCCCCCCCCCCCCCCC(C)C(=O)OCC
InChIInChI=1S/C25H48O4/c1-4-28-24(26)22-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-23(3)25(27)29-5-2/h23H,4-22H2,1-3H3
InChIKeyUXVHJACDIFJRHT-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.38
Rot. Bonds21

About diethyl 2-methylicosanedioate

diethyl 2-methylicosanedioate (PubChem CID 87117877) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is diethyl 2-methylicosanedioate.

Molecular Properties

Compound Namediethyl 2-methylicosanedioate
PubChem CID87117877
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Namediethyl 2-methylicosanedioate
SMILESCCOC(=O)CCCCCCCCCCCCCCCCCC(C)C(=O)OCC
InChIInChI=1S/C25H48O4/c1-4-28-24(26)22-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-23(3)25(27)29-5-2/h23H,4-22H2,1-3H3
InChIKeyUXVHJACDIFJRHT-UHFFFAOYSA-N
XLogP7.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.38
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 2-methyltridecanedioate
CID 87116359
diethyl 2-methylhexanedioate
CID 568427
dipropyl 2-methylnonadecanedioate
CID 87117372
dipropyl 2-methylpentadecanedioate
CID 87116144
dipropyl 2-methyloctadecanedioate
CID 87117786
ethyl 17-methyloctadecanoate
CID 122524767
dibutyl 2-methyldodecanedioate
CID 87116818
diethyl (2S)-2-methylpentanedioate
CID 89120789
ethyl 9-hydroxyhexadecanoate
CID 129223650
ethyl hexanoate;icosan-9-ol
CID 170307384
ethyl 9,10-dimethylhexadecanoate
CID 71392798
ethyl heptanoate;ethyl 2-methylbutanoate
CID 155167071

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methylicosanedioate?
The IUPAC name of diethyl 2-methylicosanedioate (CID 87117877) is diethyl 2-methylicosanedioate.
What is the SMILES notation for diethyl 2-methylicosanedioate?
The canonical SMILES for diethyl 2-methylicosanedioate is CCOC(=O)CCCCCCCCCCCCCCCCCC(C)C(=O)OCC.
What is the InChIKey of diethyl 2-methylicosanedioate?
The InChIKey is UXVHJACDIFJRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-4-28-24(26)22-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-23(3)25(27)29-5-2/h23H,4-22H2,1-3H3.
What are the key properties of diethyl 2-methylicosanedioate?
diethyl 2-methylicosanedioate has a molecular weight of 412.66 g/mol, XLogP of 7.38, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methylicosanedioate is sourced from PubChem (CID 87117877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).