dimethyl 2-ethyloctadecanedioate

C22H42O4 — CID 87117347

IUPACdimethyl 2-ethyloctadecanedioate
SMILESCCC(CCCCCCCCCCCCCCCC(=O)OC)C(=O)OC
InChIInChI=1S/C22H42O4/c1-4-20(22(24)26-3)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21(23)25-2/h20H,4-19H2,1-3H3
InChIKeyUGEATHATEUWGHP-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.21
Rot. Bonds18

About dimethyl 2-ethyloctadecanedioate

dimethyl 2-ethyloctadecanedioate (PubChem CID 87117347) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is dimethyl 2-ethyloctadecanedioate.

Molecular Properties

Compound Namedimethyl 2-ethyloctadecanedioate
PubChem CID87117347
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Namedimethyl 2-ethyloctadecanedioate
SMILESCCC(CCCCCCCCCCCCCCCC(=O)OC)C(=O)OC
InChIInChI=1S/C22H42O4/c1-4-20(22(24)26-3)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21(23)25-2/h20H,4-19H2,1-3H3
InChIKeyUGEATHATEUWGHP-UHFFFAOYSA-N
XLogP6.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.21
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

dimethyl 2-ethylnonanedioate
CID 87129030
trimethyl heptadecane-1,7,17-tricarboxylate
CID 102526998
dimethyl 2-tetradecylnonanedioate
CID 4222825
dimethyl (2S)-2-tetradecylnonanedioate
CID 98231179
tetramethyl tetradecane-1,4,11,14-tetracarboxylate
CID 142703786
trimethyl 1-methylhexadecane-1,8,16-tricarboxylate
CID 567053
dimethyl 2-(4-oxobutyl)heptanedioate
CID 141336687
methyl (18R)-18-methylicosanoate
CID 102237844
methyl 23-methylpentacosanoate
CID 15047975
methyl 11-methyltridecanoate
CID 14122942
5-methoxycarbonylheptanoic acid
CID 174416227
dimethyl 2-methylnonanedioate
CID 560319

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-ethyloctadecanedioate?
The IUPAC name of dimethyl 2-ethyloctadecanedioate (CID 87117347) is dimethyl 2-ethyloctadecanedioate.
What is the SMILES notation for dimethyl 2-ethyloctadecanedioate?
The canonical SMILES for dimethyl 2-ethyloctadecanedioate is CCC(CCCCCCCCCCCCCCCC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-ethyloctadecanedioate?
The InChIKey is UGEATHATEUWGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-4-20(22(24)26-3)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21(23)25-2/h20H,4-19H2,1-3H3.
What are the key properties of dimethyl 2-ethyloctadecanedioate?
dimethyl 2-ethyloctadecanedioate has a molecular weight of 370.57 g/mol, XLogP of 6.21, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-ethyloctadecanedioate is sourced from PubChem (CID 87117347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).