dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanedioate

C13H20O6 — CID 134859635

IUPACdimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanedioate
SMILESCOC(=O)/C(=C/[C@H]1COC(C)(C)O1)C(C)C(=O)OC
InChIInChI=1S/C13H20O6/c1-8(11(14)16-4)10(12(15)17-5)6-9-7-18-13(2,3)19-9/h6,8-9H,7H2,1-5H3/b10-6+/t8?,9-/m0/s1
InChIKeyRHSMEEIWLQNGED-JDDXQWCESA-N
MW272.30 g/mol
LogP1.05
Rot. Bonds4

About dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanedioate

dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanedioate (PubChem CID 134859635) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanedioate.

Molecular Properties

Compound Namedimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanedioate
PubChem CID134859635
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namedimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanedioate
SMILESCOC(=O)/C(=C/[C@H]1COC(C)(C)O1)C(C)C(=O)OC
InChIInChI=1S/C13H20O6/c1-8(11(14)16-4)10(12(15)17-5)6-9-7-18-13(2,3)19-9/h6,8-9H,7H2,1-5H3/b10-6+/t8?,9-/m0/s1
InChIKeyRHSMEEIWLQNGED-JDDXQWCESA-N
XLogP1.05
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(S,E)-ethyl 3-(2,2-diMethyl-1,3-dioxolan-4-yl)-2-Methylacrylate
CID 11095961
2-Oxo-1,3-dioxolane-4-yl methyl methacrylate
CID 88413975
Repbgwqgpxxiej-fnorwqnlsa-
CID 50936969
ethyl (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enoate
CID 121006347
dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]butanedioate
CID 134859692
methyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 134892652
ethyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11074756
ethyl (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 11586656
methyl (E)-3-(5,8-dioxaspiro[3.4]octan-3-yl)-2-methylprop-2-enoate
CID 14686723
ethyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 42642775
methyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate
CID 10856492
(R,E)-ethyl 3-(2,2-diMethyl-1,3-dioxolan-4-yl)-2-Methylacrylate
CID 10976819

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanedioate?
The IUPAC name of dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanedioate (CID 134859635) is dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanedioate.
What is the SMILES notation for dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanedioate?
The canonical SMILES for dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanedioate is COC(=O)/C(=C/[C@H]1COC(C)(C)O1)C(C)C(=O)OC.
What is the InChIKey of dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanedioate?
The InChIKey is RHSMEEIWLQNGED-JDDXQWCESA-N. The full InChI is InChI=1S/C13H20O6/c1-8(11(14)16-4)10(12(15)17-5)6-9-7-18-13(2,3)19-9/h6,8-9H,7H2,1-5H3/b10-6+/t8?,9-/m0/s1.
What are the key properties of dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanedioate?
dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanedioate has a molecular weight of 272.30 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanedioate is sourced from PubChem (CID 134859635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).