dimethyl 4-methylheptanedioate

C10H18O4 — CID 521222

IUPACdimethyl 4-methylheptanedioate
SMILESCOC(=O)CCC(C)CCC(=O)OC
InChIInChI=1S/C10H18O4/c1-8(4-6-9(11)13-2)5-7-10(12)14-3/h8H,4-7H2,1-3H3
InChIKeyYBRNYBYNRKCRCW-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.53
Rot. Bonds6

About dimethyl 4-methylheptanedioate

dimethyl 4-methylheptanedioate (PubChem CID 521222) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is dimethyl 4-methylheptanedioate.

Molecular Properties

Compound Namedimethyl 4-methylheptanedioate
PubChem CID521222
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namedimethyl 4-methylheptanedioate
SMILESCOC(=O)CCC(C)CCC(=O)OC
InChIInChI=1S/C10H18O4/c1-8(4-6-9(11)13-2)5-7-10(12)14-3/h8H,4-7H2,1-3H3
InChIKeyYBRNYBYNRKCRCW-UHFFFAOYSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 4,9-dimethyldodecanedioate
CID 102494316
methyl (4R)-6-methoxy-4-methylhexanoate
CID 10931927
methyl (4S)-5-hydroxy-4-methylpentanoate
CID 162445793
dimethyl 4-methyltetradecanedioate
CID 87116988
methyl 4,11-dimethyldodecanoate
CID 139586473
methyl (4S)-4,13-dimethyltetradecanoate
CID 169491618
(3-methoxy-3-oxopropyl)-trimethylphosphanium
CID 87216267
methyl 4-methyl-6-oxohexanoate
CID 24976623
azane;methyl 4-methylhexadecanoate
CID 174610409
methyl (5R)-5-methyl-8-oxononanoate
CID 56834727
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
methyl (4R)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylhexanoate
CID 11219571

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-methylheptanedioate?
The IUPAC name of dimethyl 4-methylheptanedioate (CID 521222) is dimethyl 4-methylheptanedioate.
What is the SMILES notation for dimethyl 4-methylheptanedioate?
The canonical SMILES for dimethyl 4-methylheptanedioate is COC(=O)CCC(C)CCC(=O)OC.
What is the InChIKey of dimethyl 4-methylheptanedioate?
The InChIKey is YBRNYBYNRKCRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-8(4-6-9(11)13-2)5-7-10(12)14-3/h8H,4-7H2,1-3H3.
What are the key properties of dimethyl 4-methylheptanedioate?
dimethyl 4-methylheptanedioate has a molecular weight of 202.25 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-methylheptanedioate is sourced from PubChem (CID 521222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).