diethyl (2S)-2-methylpentanedioate

C10H18O4 — CID 89120789

IUPACdiethyl (2S)-2-methylpentanedioate
SMILESCCOC(=O)CC[C@H](C)C(=O)OCC
InChIInChI=1S/C10H18O4/c1-4-13-9(11)7-6-8(3)10(12)14-5-2/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeySHSCLYKFOFTZGZ-QMMMGPOBSA-N
MW202.25 g/mol
LogP1.53
Rot. Bonds6

About diethyl (2S)-2-methylpentanedioate

diethyl (2S)-2-methylpentanedioate (PubChem CID 89120789) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is diethyl (2S)-2-methylpentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-methylpentanedioate
PubChem CID89120789
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namediethyl (2S)-2-methylpentanedioate
SMILESCCOC(=O)CC[C@H](C)C(=O)OCC
InChIInChI=1S/C10H18O4/c1-4-13-9(11)7-6-8(3)10(12)14-5-2/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeySHSCLYKFOFTZGZ-QMMMGPOBSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 2-methylhexanedioate
CID 568427
diethyl 2-methylicosanedioate
CID 87117877
diethyl 2-methyltridecanedioate
CID 87116359
ethyl (6S,7S)-6-amino-4,7-dimethyl-5-oxononanoate
CID 90335959
ethyl 5-chloro-2-methyl-5-oxopentanoate
CID 13065957
ethyl 4,5-dimethylnonanoate
CID 91431397
diethyl 2-(1-aminoethyl)pentanedioate
CID 166437194
ethyl 2-methylhexanoate
CID 12714009
ethyl 3-butanoyloxy-2-methylpropanoate
CID 174484909
ethyl 5-amino-4-methyloctanoate
CID 174963331
ethyl (4S)-4-methylnonanoate
CID 92950939
ethyl (1,2-13C2)butanoate
CID 157463359

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-methylpentanedioate?
The IUPAC name of diethyl (2S)-2-methylpentanedioate (CID 89120789) is diethyl (2S)-2-methylpentanedioate.
What is the SMILES notation for diethyl (2S)-2-methylpentanedioate?
The canonical SMILES for diethyl (2S)-2-methylpentanedioate is CCOC(=O)CC[C@H](C)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-methylpentanedioate?
The InChIKey is SHSCLYKFOFTZGZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-13-9(11)7-6-8(3)10(12)14-5-2/h8H,4-7H2,1-3H3/t8-/m0/s1.
What are the key properties of diethyl (2S)-2-methylpentanedioate?
diethyl (2S)-2-methylpentanedioate has a molecular weight of 202.25 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-methylpentanedioate is sourced from PubChem (CID 89120789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).