dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate

C10H18O4 — CID 101071261

IUPACdimethyl (2R,4S)-2-ethyl-4-methylpentanedioate
SMILESCC[C@H](C[C@H](C)C(=O)OC)C(=O)OC
InChIInChI=1S/C10H18O4/c1-5-8(10(12)14-4)6-7(2)9(11)13-3/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1
InChIKeyLXUQDDHJISNOSA-JGVFFNPUSA-N
MW202.25 g/mol
LogP1.38
Rot. Bonds5

About dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate

dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate (PubChem CID 101071261) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate.

Molecular Properties

Compound Namedimethyl (2R,4S)-2-ethyl-4-methylpentanedioate
PubChem CID101071261
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namedimethyl (2R,4S)-2-ethyl-4-methylpentanedioate
SMILESCC[C@H](C[C@H](C)C(=O)OC)C(=O)OC
InChIInChI=1S/C10H18O4/c1-5-8(10(12)14-4)6-7(2)9(11)13-3/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1
InChIKeyLXUQDDHJISNOSA-JGVFFNPUSA-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

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Related Compounds

1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-4-methylpentanedioate
CID 22892400
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-4-methylpentanedioate
CID 22900964
dimethyl (2R,4S)-2-(isocyanomethyl)-4-methylpentanedioate
CID 59879625
trimethyl hexane-1,2,4-tricarboxylate
CID 58784992
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate
CID 166057614
1-O-methyl 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-4-methylpentanedioate
CID 58426023
1-O-methyl 5-O-(8,8,8-trifluorooctyl) 2-ethyl-4-methylpentanedioate
CID 58426029
1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 5-O-methyl 4-ethyl-2-methylpentanedioate
CID 59302077
methyl 4-[(2-ethyl-4-methylpentanoyl)amino]-2-methylbutanoate
CID 21364483
methyl (2S)-4-amino-2-methylpentanoate
CID 88911479
1-O-(3-hydroperoxysulfonothioyl-3-hydroxypropyl) 5-O-methyl 2-ethyl-4-methylpentanedioate
CID 118582659

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate?
The IUPAC name of dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate (CID 101071261) is dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate.
What is the SMILES notation for dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate?
The canonical SMILES for dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate is CC[C@H](C[C@H](C)C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate?
The InChIKey is LXUQDDHJISNOSA-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H18O4/c1-5-8(10(12)14-4)6-7(2)9(11)13-3/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1.
What are the key properties of dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate?
dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate 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 (2R,4S)-2-ethyl-4-methylpentanedioate is sourced from PubChem (CID 101071261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).