dimethyl 2,4-dimethyloctanedioate

C12H22O4 — CID 550174

IUPACdimethyl 2,4-dimethyloctanedioate
SMILESCOC(=O)CCCC(C)CC(C)C(=O)OC
InChIInChI=1S/C12H22O4/c1-9(6-5-7-11(13)15-3)8-10(2)12(14)16-4/h9-10H,5-8H2,1-4H3
InChIKeyARDWIKBFRMKLRR-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.16
Rot. Bonds7

About dimethyl 2,4-dimethyloctanedioate

dimethyl 2,4-dimethyloctanedioate (PubChem CID 550174) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is dimethyl 2,4-dimethyloctanedioate.

Molecular Properties

Compound Namedimethyl 2,4-dimethyloctanedioate
PubChem CID550174
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namedimethyl 2,4-dimethyloctanedioate
SMILESCOC(=O)CCCC(C)CC(C)C(=O)OC
InChIInChI=1S/C12H22O4/c1-9(6-5-7-11(13)15-3)8-10(2)12(14)16-4/h9-10H,5-8H2,1-4H3
InChIKeyARDWIKBFRMKLRR-UHFFFAOYSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Bis(2-ethylhexyl) azelate
CID 7642
Diisodecyl Adipate
CID 33733
Ethyl cyclohexane propionate
CID 61466
Di-2-ethylhexyl sebacate
CID 31218
Dimethyl 1,4-cyclohexanedicarboxylate
CID 7198
Diisononyl Adipate
CID 6427097
Ethyl cyclohexylacetate
CID 21595
Methyl 2-ethylhexanoate
CID 102491
alpha-Hexyl-gamma-butyrolactone
CID 86736
Ethylhexyl Palmitate
CID 62851
Diisooctyl Sebacate
CID 117949
2-Ethylhexyl stearate
CID 13132266

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,4-dimethyloctanedioate?
The IUPAC name of dimethyl 2,4-dimethyloctanedioate (CID 550174) is dimethyl 2,4-dimethyloctanedioate.
What is the SMILES notation for dimethyl 2,4-dimethyloctanedioate?
The canonical SMILES for dimethyl 2,4-dimethyloctanedioate is COC(=O)CCCC(C)CC(C)C(=O)OC.
What is the InChIKey of dimethyl 2,4-dimethyloctanedioate?
The InChIKey is ARDWIKBFRMKLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-9(6-5-7-11(13)15-3)8-10(2)12(14)16-4/h9-10H,5-8H2,1-4H3.
What are the key properties of dimethyl 2,4-dimethyloctanedioate?
dimethyl 2,4-dimethyloctanedioate has a molecular weight of 230.30 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,4-dimethyloctanedioate is sourced from PubChem (CID 550174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).