bis(3-methoxybutyl) pentanedioate

C15H28O6 — CID 91752160

IUPACbis(3-methoxybutyl) pentanedioate
SMILESCOC(C)CCOC(=O)CCCC(=O)OCCC(C)OC
InChIInChI=1S/C15H28O6/c1-12(18-3)8-10-20-14(16)6-5-7-15(17)21-11-9-13(2)19-4/h12-13H,5-11H2,1-4H3
InChIKeyNMLOQANBHLGBTR-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.09
Rot. Bonds12

About bis(3-methoxybutyl) pentanedioate

bis(3-methoxybutyl) pentanedioate (PubChem CID 91752160) has the molecular formula C15H28O6 and a molecular weight of 304.38 g/mol. Its IUPAC name is bis(3-methoxybutyl) pentanedioate.

Molecular Properties

Compound Namebis(3-methoxybutyl) pentanedioate
PubChem CID91752160
Molecular FormulaC15H28O6
Molecular Weight304.38 g/mol
Exact Mass304.19
IUPAC Namebis(3-methoxybutyl) pentanedioate
SMILESCOC(C)CCOC(=O)CCCC(=O)OCCC(C)OC
InChIInChI=1S/C15H28O6/c1-12(18-3)8-10-20-14(16)6-5-7-15(17)21-11-9-13(2)19-4/h12-13H,5-11H2,1-4H3
InChIKeyNMLOQANBHLGBTR-UHFFFAOYSA-N
XLogP2.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-methoxybutyl nonanoate
CID 91752113
[(3R)-3-methoxybutyl] 3-chloropropanoate
CID 129359861
[(3S)-3-methoxybutyl] propanoate
CID 102330926
bis(3-methylpentyl) pentanedioate
CID 91706840
bis(3-methylbutyl) tetradecanedioate
CID 87116358
bis(3-methoxybutyl) 2,2-dimethylpropanedioate
CID 101278725
3-methoxybutoxy 3-methoxybutyl carbonate
CID 22901749
5-O-(3-methylbutyl) 1-O-tridecyl pentanedioate
CID 91708740
1-O-heptyl 5-O-(5-methoxy-3-methylpentyl) pentanedioate
CID 91705595
bis(4-methylpentyl) heptadecanedioate
CID 87117081
1-O-methyl 6-O-(4-methylpentyl) hexanedioate
CID 91718008
3-methylbutyl tetradecanoate;tetradecane
CID 174806569

Frequently Asked Questions

What is the IUPAC name of bis(3-methoxybutyl) pentanedioate?
The IUPAC name of bis(3-methoxybutyl) pentanedioate (CID 91752160) is bis(3-methoxybutyl) pentanedioate.
What is the SMILES notation for bis(3-methoxybutyl) pentanedioate?
The canonical SMILES for bis(3-methoxybutyl) pentanedioate is COC(C)CCOC(=O)CCCC(=O)OCCC(C)OC.
What is the InChIKey of bis(3-methoxybutyl) pentanedioate?
The InChIKey is NMLOQANBHLGBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O6/c1-12(18-3)8-10-20-14(16)6-5-7-15(17)21-11-9-13(2)19-4/h12-13H,5-11H2,1-4H3.
What are the key properties of bis(3-methoxybutyl) pentanedioate?
bis(3-methoxybutyl) pentanedioate has a molecular weight of 304.38 g/mol, XLogP of 2.09, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methoxybutyl) pentanedioate is sourced from PubChem (CID 91752160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).