diethyl 2-[(2S)-2-methylbutyl]propanedioate

C12H22O4 — CID 12600622

IUPACdiethyl 2-[(2S)-2-methylbutyl]propanedioate
SMILESCCOC(=O)C(C[C@@H](C)CC)C(=O)OCC
InChIInChI=1S/C12H22O4/c1-5-9(4)8-10(11(13)15-6-2)12(14)16-7-3/h9-10H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyLACBGBCMVQFTSM-VIFPVBQESA-N
MW230.30 g/mol
LogP2.16
Rot. Bonds7

About diethyl 2-[(2S)-2-methylbutyl]propanedioate

diethyl 2-[(2S)-2-methylbutyl]propanedioate (PubChem CID 12600622) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is diethyl 2-[(2S)-2-methylbutyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2S)-2-methylbutyl]propanedioate
PubChem CID12600622
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namediethyl 2-[(2S)-2-methylbutyl]propanedioate
SMILESCCOC(=O)C(C[C@@H](C)CC)C(=O)OCC
InChIInChI=1S/C12H22O4/c1-5-9(4)8-10(11(13)15-6-2)12(14)16-7-3/h9-10H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyLACBGBCMVQFTSM-VIFPVBQESA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2S)-2-methylbutyl]propanedioate?
The IUPAC name of diethyl 2-[(2S)-2-methylbutyl]propanedioate (CID 12600622) is diethyl 2-[(2S)-2-methylbutyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2S)-2-methylbutyl]propanedioate?
The canonical SMILES for diethyl 2-[(2S)-2-methylbutyl]propanedioate is CCOC(=O)C(C[C@@H](C)CC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2S)-2-methylbutyl]propanedioate?
The InChIKey is LACBGBCMVQFTSM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22O4/c1-5-9(4)8-10(11(13)15-6-2)12(14)16-7-3/h9-10H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of diethyl 2-[(2S)-2-methylbutyl]propanedioate?
diethyl 2-[(2S)-2-methylbutyl]propanedioate has a molecular weight of 230.30 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2S)-2-methylbutyl]propanedioate is sourced from PubChem (CID 12600622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).