methyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate

C11H18O5 — CID 14381465

IUPACmethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate
SMILESCOC(=O)COC/C=C/[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H18O5/c1-11(2)15-7-9(16-11)5-4-6-14-8-10(12)13-3/h4-5,9H,6-8H2,1-3H3/b5-4+/t9-/m0/s1
InChIKeyRIVQROAXSHNVPX-MOVJSRMASA-N
MW230.26 g/mol
LogP0.88
Rot. Bonds5

About methyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate

methyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate (PubChem CID 14381465) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate
PubChem CID14381465
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namemethyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate
SMILESCOC(=O)COC/C=C/[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H18O5/c1-11(2)15-7-9(16-11)5-4-6-14-8-10(12)13-3/h4-5,9H,6-8H2,1-3H3/b5-4+/t9-/m0/s1
InChIKeyRIVQROAXSHNVPX-MOVJSRMASA-N
XLogP0.88
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate?
The IUPAC name of methyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate (CID 14381465) is methyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate.
What is the SMILES notation for methyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate?
The canonical SMILES for methyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate is COC(=O)COC/C=C/[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate?
The InChIKey is RIVQROAXSHNVPX-MOVJSRMASA-N. The full InChI is InChI=1S/C11H18O5/c1-11(2)15-7-9(16-11)5-4-6-14-8-10(12)13-3/h4-5,9H,6-8H2,1-3H3/b5-4+/t9-/m0/s1.
What are the key properties of methyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate?
methyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate has a molecular weight of 230.26 g/mol, XLogP of 0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate is sourced from PubChem (CID 14381465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).