dimethyl 2-ethylnonanedioate

C13H24O4 — CID 87129030

IUPACdimethyl 2-ethylnonanedioate
SMILESCCC(CCCCCCC(=O)OC)C(=O)OC
InChIInChI=1S/C13H24O4/c1-4-11(13(15)17-3)9-7-5-6-8-10-12(14)16-2/h11H,4-10H2,1-3H3
InChIKeyRLJPRFQENAIMSK-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.70
Rot. Bonds9

About dimethyl 2-ethylnonanedioate

dimethyl 2-ethylnonanedioate (PubChem CID 87129030) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is dimethyl 2-ethylnonanedioate.

Molecular Properties

Compound Namedimethyl 2-ethylnonanedioate
PubChem CID87129030
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namedimethyl 2-ethylnonanedioate
SMILESCCC(CCCCCCC(=O)OC)C(=O)OC
InChIInChI=1S/C13H24O4/c1-4-11(13(15)17-3)9-7-5-6-8-10-12(14)16-2/h11H,4-10H2,1-3H3
InChIKeyRLJPRFQENAIMSK-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.70
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-ethyloctadecanedioate
CID 87117347
trimethyl heptadecane-1,7,17-tricarboxylate
CID 102526998
dimethyl (2S)-2-tetradecylnonanedioate
CID 98231179
dimethyl 2-tetradecylnonanedioate
CID 4222825
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-ethylnonanedioate?
The IUPAC name of dimethyl 2-ethylnonanedioate (CID 87129030) is dimethyl 2-ethylnonanedioate.
What is the SMILES notation for dimethyl 2-ethylnonanedioate?
The canonical SMILES for dimethyl 2-ethylnonanedioate is CCC(CCCCCCC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-ethylnonanedioate?
The InChIKey is RLJPRFQENAIMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-4-11(13(15)17-3)9-7-5-6-8-10-12(14)16-2/h11H,4-10H2,1-3H3.
What are the key properties of dimethyl 2-ethylnonanedioate?
dimethyl 2-ethylnonanedioate has a molecular weight of 244.33 g/mol, XLogP of 2.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-ethylnonanedioate is sourced from PubChem (CID 87129030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).