dimethyl (2S)-2-butyl-3-methylidenebutanedioate

C11H18O4 — CID 642267

IUPACdimethyl (2S)-2-butyl-3-methylidenebutanedioate
SMILESC=C(C(=O)OC)[C@H](CCCC)C(=O)OC
InChIInChI=1S/C11H18O4/c1-5-6-7-9(11(13)15-4)8(2)10(12)14-3/h9H,2,5-7H2,1,3-4H3/t9-/m0/s1
InChIKeyOAMOPYUGHXOYPT-VIFPVBQESA-N
MW214.26 g/mol
LogP1.70
Rot. Bonds6

About dimethyl (2S)-2-butyl-3-methylidenebutanedioate

dimethyl (2S)-2-butyl-3-methylidenebutanedioate (PubChem CID 642267) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is dimethyl (2S)-2-butyl-3-methylidenebutanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-butyl-3-methylidenebutanedioate
PubChem CID642267
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namedimethyl (2S)-2-butyl-3-methylidenebutanedioate
SMILESC=C(C(=O)OC)[C@H](CCCC)C(=O)OC
InChIInChI=1S/C11H18O4/c1-5-6-7-9(11(13)15-4)8(2)10(12)14-3/h9H,2,5-7H2,1,3-4H3/t9-/m0/s1
InChIKeyOAMOPYUGHXOYPT-VIFPVBQESA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-butyl-3-methylidenebutanedioate?
The IUPAC name of dimethyl (2S)-2-butyl-3-methylidenebutanedioate (CID 642267) is dimethyl (2S)-2-butyl-3-methylidenebutanedioate.
What is the SMILES notation for dimethyl (2S)-2-butyl-3-methylidenebutanedioate?
The canonical SMILES for dimethyl (2S)-2-butyl-3-methylidenebutanedioate is C=C(C(=O)OC)[C@H](CCCC)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-butyl-3-methylidenebutanedioate?
The InChIKey is OAMOPYUGHXOYPT-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18O4/c1-5-6-7-9(11(13)15-4)8(2)10(12)14-3/h9H,2,5-7H2,1,3-4H3/t9-/m0/s1.
What are the key properties of dimethyl (2S)-2-butyl-3-methylidenebutanedioate?
dimethyl (2S)-2-butyl-3-methylidenebutanedioate has a molecular weight of 214.26 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-butyl-3-methylidenebutanedioate is sourced from PubChem (CID 642267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).