dimethyl 3-methyl-3-(2-methylpropyl)pentanedioate

C12H22O4 — CID 642287

IUPACdimethyl 3-methyl-3-(2-methylpropyl)pentanedioate
SMILESCOC(=O)CC(C)(CC(=O)OC)CC(C)C
InChIInChI=1S/C12H22O4/c1-9(2)6-12(3,7-10(13)15-4)8-11(14)16-5/h9H,6-8H2,1-5H3
InChIKeyGMDRTCDTAZMQBC-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.16
Rot. Bonds6

About dimethyl 3-methyl-3-(2-methylpropyl)pentanedioate

dimethyl 3-methyl-3-(2-methylpropyl)pentanedioate (PubChem CID 642287) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is dimethyl 3-methyl-3-(2-methylpropyl)pentanedioate.

Molecular Properties

Compound Namedimethyl 3-methyl-3-(2-methylpropyl)pentanedioate
PubChem CID642287
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namedimethyl 3-methyl-3-(2-methylpropyl)pentanedioate
SMILESCOC(=O)CC(C)(CC(=O)OC)CC(C)C
InChIInChI=1S/C12H22O4/c1-9(2)6-12(3,7-10(13)15-4)8-11(14)16-5/h9H,6-8H2,1-5H3
InChIKeyGMDRTCDTAZMQBC-UHFFFAOYSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-3-(2-methylpropyl)pentanedioate?
The IUPAC name of dimethyl 3-methyl-3-(2-methylpropyl)pentanedioate (CID 642287) is dimethyl 3-methyl-3-(2-methylpropyl)pentanedioate.
What is the SMILES notation for dimethyl 3-methyl-3-(2-methylpropyl)pentanedioate?
The canonical SMILES for dimethyl 3-methyl-3-(2-methylpropyl)pentanedioate is COC(=O)CC(C)(CC(=O)OC)CC(C)C.
What is the InChIKey of dimethyl 3-methyl-3-(2-methylpropyl)pentanedioate?
The InChIKey is GMDRTCDTAZMQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-9(2)6-12(3,7-10(13)15-4)8-11(14)16-5/h9H,6-8H2,1-5H3.
What are the key properties of dimethyl 3-methyl-3-(2-methylpropyl)pentanedioate?
dimethyl 3-methyl-3-(2-methylpropyl)pentanedioate has a molecular weight of 230.30 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-3-(2-methylpropyl)pentanedioate is sourced from PubChem (CID 642287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).