methyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate

C11H18O4 — CID 68638764

IUPACmethyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C(\C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H18O4/c1-7(8(2)10(12)13-5)9-6-14-11(3,4)15-9/h9H,6H2,1-5H3/b8-7+/t9-/m1/s1
InChIKeyIOSYDASSZZCASR-FCZSHJHJSA-N
MW214.26 g/mol
LogP1.65
Rot. Bonds2

About methyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate

methyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate (PubChem CID 68638764) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate
PubChem CID68638764
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C(\C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H18O4/c1-7(8(2)10(12)13-5)9-6-14-11(3,4)15-9/h9H,6H2,1-5H3/b8-7+/t9-/m1/s1
InChIKeyIOSYDASSZZCASR-FCZSHJHJSA-N
XLogP1.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.65
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 methyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate (CID 68638764) is methyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate is COC(=O)/C(C)=C(\C)[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate?
The InChIKey is IOSYDASSZZCASR-FCZSHJHJSA-N. The full InChI is InChI=1S/C11H18O4/c1-7(8(2)10(12)13-5)9-6-14-11(3,4)15-9/h9H,6H2,1-5H3/b8-7+/t9-/m1/s1.
What are the key properties of methyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate?
methyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate has a molecular weight of 214.26 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 68638764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).