bis(4-methoxybutyl) 3-methylpentanedioate

C16H30O6 — CID 101278770

IUPACbis(4-methoxybutyl) 3-methylpentanedioate
SMILESCOCCCCOC(=O)CC(C)CC(=O)OCCCCOC
InChIInChI=1S/C16H30O6/c1-14(12-15(17)21-10-6-4-8-19-2)13-16(18)22-11-7-5-9-20-3/h14H,4-13H2,1-3H3
InChIKeyWXCZLIZGPWIOTE-UHFFFAOYSA-N
MW318.41 g/mol
LogP2.34
Rot. Bonds14

About bis(4-methoxybutyl) 3-methylpentanedioate

bis(4-methoxybutyl) 3-methylpentanedioate (PubChem CID 101278770) has the molecular formula C16H30O6 and a molecular weight of 318.41 g/mol. Its IUPAC name is bis(4-methoxybutyl) 3-methylpentanedioate.

Molecular Properties

Compound Namebis(4-methoxybutyl) 3-methylpentanedioate
PubChem CID101278770
Molecular FormulaC16H30O6
Molecular Weight318.41 g/mol
Exact Mass318.20
IUPAC Namebis(4-methoxybutyl) 3-methylpentanedioate
SMILESCOCCCCOC(=O)CC(C)CC(=O)OCCCCOC
InChIInChI=1S/C16H30O6/c1-14(12-15(17)21-10-6-4-8-19-2)13-16(18)22-11-7-5-9-20-3/h14H,4-13H2,1-3H3
InChIKeyWXCZLIZGPWIOTE-UHFFFAOYSA-N
XLogP2.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methoxypropyl 3-methylpentanoate
CID 87360755
bis(4-methoxybutyl) 2-hydroxybutanedioate
CID 139707067
bis(4-methoxybutyl) 2,3-dimethylbutanedioate
CID 101278780
6-methoxyhexyl 2-methylpropanoate
CID 135199835
2-methoxyethyl 3,5,5-trimethylhexanoate
CID 91693891
2-methoxyethyl 5-methoxypentanoate
CID 58454735
1-O-butyl 5-O-(2-methylpropyl) 3-methylpentanedioate
CID 139971649
3-methoxypropyl 2-(propan-2-ylamino)acetate
CID 61277386
6-methoxyhexyl 8-methoxyoctyl carbonate
CID 131971124
6-methoxyhexyl 4-oxopentanoate
CID 89458517
4-methoxybutyl 5-oxohexanoate
CID 162425985
1-O-dodecyl 4-O-(5-methoxy-3-methylpentyl) butanedioate
CID 91706763

Frequently Asked Questions

What is the IUPAC name of bis(4-methoxybutyl) 3-methylpentanedioate?
The IUPAC name of bis(4-methoxybutyl) 3-methylpentanedioate (CID 101278770) is bis(4-methoxybutyl) 3-methylpentanedioate.
What is the SMILES notation for bis(4-methoxybutyl) 3-methylpentanedioate?
The canonical SMILES for bis(4-methoxybutyl) 3-methylpentanedioate is COCCCCOC(=O)CC(C)CC(=O)OCCCCOC.
What is the InChIKey of bis(4-methoxybutyl) 3-methylpentanedioate?
The InChIKey is WXCZLIZGPWIOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O6/c1-14(12-15(17)21-10-6-4-8-19-2)13-16(18)22-11-7-5-9-20-3/h14H,4-13H2,1-3H3.
What are the key properties of bis(4-methoxybutyl) 3-methylpentanedioate?
bis(4-methoxybutyl) 3-methylpentanedioate has a molecular weight of 318.41 g/mol, XLogP of 2.34, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methoxybutyl) 3-methylpentanedioate is sourced from PubChem (CID 101278770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).