dimethyl 2-[(2S)-but-3-en-2-yl]propanedioate

C9H14O4 — CID 11063123

IUPACdimethyl 2-[(2S)-but-3-en-2-yl]propanedioate
SMILESC=C[C@H](C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H14O4/c1-5-6(2)7(8(10)12-3)9(11)13-4/h5-7H,1H2,2-4H3/t6-/m0/s1
InChIKeyRXGVYPLIBNAVDM-LURJTMIESA-N
MW186.21 g/mol
LogP0.77
Rot. Bonds4

About dimethyl 2-[(2S)-but-3-en-2-yl]propanedioate

dimethyl 2-[(2S)-but-3-en-2-yl]propanedioate (PubChem CID 11063123) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is dimethyl 2-[(2S)-but-3-en-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2S)-but-3-en-2-yl]propanedioate
PubChem CID11063123
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namedimethyl 2-[(2S)-but-3-en-2-yl]propanedioate
SMILESC=C[C@H](C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H14O4/c1-5-6(2)7(8(10)12-3)9(11)13-4/h5-7H,1H2,2-4H3/t6-/m0/s1
InChIKeyRXGVYPLIBNAVDM-LURJTMIESA-N
XLogP0.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl allylmalonate
CID 74900
Dimethyl allylmalonate
CID 574826
Diethyl 2-allyl-2-methylmalonate
CID 4383937
Dimethyl diallylmalonate
CID 3084608
Prop-2-enyl-propanedioic acid dibutyl ester
CID 53662645
2-Hexa-2,4-dienylmalonic acid, dimethyl ester
CID 5368787
Diethyl 2-[(2E)-2-butenyl]malonate
CID 5466541
Dimethyl 2-but-3-en-2-ylpropanedioate
CID 10910248
Dimethyl 2-(1',1'-dimethylallyl)malonate
CID 10910529
((E)-But-2-enyl)malonic Acid Dimethyl Ester
CID 11041443
Dimethyl(3,3-dimethylallyl)malonate
CID 11820096
Diethyl 2-fluoro-2-prop-2-enylpropanedioate
CID 14605473

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2S)-but-3-en-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(2S)-but-3-en-2-yl]propanedioate (CID 11063123) is dimethyl 2-[(2S)-but-3-en-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2S)-but-3-en-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(2S)-but-3-en-2-yl]propanedioate is C=C[C@H](C)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2S)-but-3-en-2-yl]propanedioate?
The InChIKey is RXGVYPLIBNAVDM-LURJTMIESA-N. The full InChI is InChI=1S/C9H14O4/c1-5-6(2)7(8(10)12-3)9(11)13-4/h5-7H,1H2,2-4H3/t6-/m0/s1.
What are the key properties of dimethyl 2-[(2S)-but-3-en-2-yl]propanedioate?
dimethyl 2-[(2S)-but-3-en-2-yl]propanedioate has a molecular weight of 186.21 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2S)-but-3-en-2-yl]propanedioate is sourced from PubChem (CID 11063123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).