dimethyl 4-propan-2-yloctanedioate

C13H24O4 — CID 586181

IUPACdimethyl 4-propan-2-yloctanedioate
SMILESCOC(=O)CCCC(CCC(=O)OC)C(C)C
InChIInChI=1S/C13H24O4/c1-10(2)11(8-9-13(15)17-4)6-5-7-12(14)16-3/h10-11H,5-9H2,1-4H3
InChIKeyDJAWFTXIFMKLIO-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.56
Rot. Bonds8

About dimethyl 4-propan-2-yloctanedioate

dimethyl 4-propan-2-yloctanedioate (PubChem CID 586181) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is dimethyl 4-propan-2-yloctanedioate.

Molecular Properties

Compound Namedimethyl 4-propan-2-yloctanedioate
PubChem CID586181
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namedimethyl 4-propan-2-yloctanedioate
SMILESCOC(=O)CCCC(CCC(=O)OC)C(C)C
InChIInChI=1S/C13H24O4/c1-10(2)11(8-9-13(15)17-4)6-5-7-12(14)16-3/h10-11H,5-9H2,1-4H3
InChIKeyDJAWFTXIFMKLIO-UHFFFAOYSA-N
XLogP2.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4,5-dibutylnonanoate
CID 166001971
methyl (5S,6R)-5,6-dimethyloctanoate
CID 59216932
dimethyl 4-methylheptanedioate
CID 521222
dimethyl 4,9-dimethyldodecanedioate
CID 102494316
dimethyl 4-methyltetradecanedioate
CID 87116988
dimethyl 2,3-di(propan-2-yl)hexadecanedioate
CID 87116842
methyl 5,5-diphenylpentanoate
CID 10923549
methyl 21-methyldocosanoate
CID 14178788
bis(5-methylhexyl) 4-propan-2-ylpentadecanedioate
CID 87116847
dibutyl 4-propan-2-yltridecanedioate
CID 87116385
methyl (5R)-5-methyl-8-oxononanoate
CID 56834727
methyl 5-methyl-6-propan-2-yloxyhexanoate
CID 174386418

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-propan-2-yloctanedioate?
The IUPAC name of dimethyl 4-propan-2-yloctanedioate (CID 586181) is dimethyl 4-propan-2-yloctanedioate.
What is the SMILES notation for dimethyl 4-propan-2-yloctanedioate?
The canonical SMILES for dimethyl 4-propan-2-yloctanedioate is COC(=O)CCCC(CCC(=O)OC)C(C)C.
What is the InChIKey of dimethyl 4-propan-2-yloctanedioate?
The InChIKey is DJAWFTXIFMKLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-10(2)11(8-9-13(15)17-4)6-5-7-12(14)16-3/h10-11H,5-9H2,1-4H3.
What are the key properties of dimethyl 4-propan-2-yloctanedioate?
dimethyl 4-propan-2-yloctanedioate has a molecular weight of 244.33 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-propan-2-yloctanedioate is sourced from PubChem (CID 586181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).