[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enyl] acetate

C11H18O4 — CID 14633252

IUPAC[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enyl] acetate
SMILESCC(=O)OC/C(C)=C/[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H18O4/c1-8(6-13-9(2)12)5-10-7-14-11(3,4)15-10/h5,10H,6-7H2,1-4H3/b8-5+/t10-/m0/s1
InChIKeyWSKNVQNQHZBNNC-YVFTVSHDSA-N
MW214.26 g/mol
LogP1.65
Rot. Bonds3

About [(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enyl] acetate

[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enyl] acetate (PubChem CID 14633252) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is [(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enyl] acetate
PubChem CID14633252
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enyl] acetate
SMILESCC(=O)OC/C(C)=C/[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H18O4/c1-8(6-13-9(2)12)5-10-7-14-11(3,4)15-10/h5,10H,6-7H2,1-4H3/b8-5+/t10-/m0/s1
InChIKeyWSKNVQNQHZBNNC-YVFTVSHDSA-N
XLogP1.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2,5-Dimethoxy-2,5-dihydrofuran-2-yl)methyl acetate
CID 12809174
(S,E)-Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 6364657
Ethyl (R)-(-)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
CID 7269394
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
CID 10921229
(S,E)-ethyl 3-(2,2-diMethyl-1,3-dioxolan-4-yl)-2-Methylacrylate
CID 11095961
(S,Z)-Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 11367648
ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11458548
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-cis-2-propenoate
CID 10012651
Ethyl (S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 2724857
tert-butyl (E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11107107
ethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11736033
(S,Z)-methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 11745332

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enyl] acetate?
The IUPAC name of [(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enyl] acetate (CID 14633252) is [(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enyl] acetate?
The canonical SMILES for [(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enyl] acetate is CC(=O)OC/C(C)=C/[C@H]1COC(C)(C)O1.
What is the InChIKey of [(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enyl] acetate?
The InChIKey is WSKNVQNQHZBNNC-YVFTVSHDSA-N. The full InChI is InChI=1S/C11H18O4/c1-8(6-13-9(2)12)5-10-7-14-11(3,4)15-10/h5,10H,6-7H2,1-4H3/b8-5+/t10-/m0/s1.
What are the key properties of [(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enyl] acetate?
[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enyl] acetate has a molecular weight of 214.26 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enyl] acetate is sourced from PubChem (CID 14633252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).