dimethyl 2-(3-methylbutyl)propanedioate

C10H18O4 — CID 12885826

IUPACdimethyl 2-(3-methylbutyl)propanedioate
SMILESCOC(=O)C(CCC(C)C)C(=O)OC
InChIInChI=1S/C10H18O4/c1-7(2)5-6-8(9(11)13-3)10(12)14-4/h7-8H,5-6H2,1-4H3
InChIKeyRXGYCQDGQRZWLK-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.38
Rot. Bonds5

About dimethyl 2-(3-methylbutyl)propanedioate

dimethyl 2-(3-methylbutyl)propanedioate (PubChem CID 12885826) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is dimethyl 2-(3-methylbutyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-methylbutyl)propanedioate
PubChem CID12885826
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namedimethyl 2-(3-methylbutyl)propanedioate
SMILESCOC(=O)C(CCC(C)C)C(=O)OC
InChIInChI=1S/C10H18O4/c1-7(2)5-6-8(9(11)13-3)10(12)14-4/h7-8H,5-6H2,1-4H3
InChIKeyRXGYCQDGQRZWLK-UHFFFAOYSA-N
XLogP1.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
methyl (2S)-5-methyl-2-propan-2-ylhexanoate
CID 118199132
methyl 6-methyl-2-(3-methylbutyl)heptanoate
CID 134250687
methyl (2S)-2,6-dimethylheptanoate
CID 54536148
dimethyl 2-dodecylpropanedioate
CID 158514957
methyl (2S)-2,13-dimethyltetradecanoate
CID 169492700
dimethyl 2-(3-oxopentyl)propanedioate
CID 13315609
(2R,3S)-2-(3-methylbutyl)butane-1,3-diol;methyl (2S)-2-[(1S)-1-hydroxyethyl]-5-methylhexanoate
CID 158120107
methyl (2R,3R)-3-hydroxy-2-(3-methylbutyl)hexanoate
CID 11138520
dimethyl 2-(4-methylpent-3-enyl)propanedioate
CID 71348601
dimethyl 2-(3-methoxy-3-methylbutyl)propanedioate
CID 103023222
dimethyl 2-[2-[(2-methylpropan-2-yl)oxy]ethyl]propanedioate
CID 103972473

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-methylbutyl)propanedioate?
The IUPAC name of dimethyl 2-(3-methylbutyl)propanedioate (CID 12885826) is dimethyl 2-(3-methylbutyl)propanedioate.
What is the SMILES notation for dimethyl 2-(3-methylbutyl)propanedioate?
The canonical SMILES for dimethyl 2-(3-methylbutyl)propanedioate is COC(=O)C(CCC(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-(3-methylbutyl)propanedioate?
The InChIKey is RXGYCQDGQRZWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-7(2)5-6-8(9(11)13-3)10(12)14-4/h7-8H,5-6H2,1-4H3.
What are the key properties of dimethyl 2-(3-methylbutyl)propanedioate?
dimethyl 2-(3-methylbutyl)propanedioate has a molecular weight of 202.25 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-methylbutyl)propanedioate is sourced from PubChem (CID 12885826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).