methyl (E)-3-[2-[(3S)-3-acetyloxybutyl]-1,3-dioxolan-2-yl]prop-2-enoate

C13H20O6 — CID 15297896

IUPACmethyl (E)-3-[2-[(3S)-3-acetyloxybutyl]-1,3-dioxolan-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1(CC[C@H](C)OC(C)=O)OCCO1
InChIInChI=1S/C13H20O6/c1-10(19-11(2)14)4-6-13(17-8-9-18-13)7-5-12(15)16-3/h5,7,10H,4,6,8-9H2,1-3H3/b7-5+/t10-/m0/s1
InChIKeyXISLHBJAPISZGR-STUBTGCMSA-N
MW272.30 g/mol
LogP1.19
Rot. Bonds6

About methyl (E)-3-[2-[(3S)-3-acetyloxybutyl]-1,3-dioxolan-2-yl]prop-2-enoate

methyl (E)-3-[2-[(3S)-3-acetyloxybutyl]-1,3-dioxolan-2-yl]prop-2-enoate (PubChem CID 15297896) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl (E)-3-[2-[(3S)-3-acetyloxybutyl]-1,3-dioxolan-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[(3S)-3-acetyloxybutyl]-1,3-dioxolan-2-yl]prop-2-enoate
PubChem CID15297896
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namemethyl (E)-3-[2-[(3S)-3-acetyloxybutyl]-1,3-dioxolan-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1(CC[C@H](C)OC(C)=O)OCCO1
InChIInChI=1S/C13H20O6/c1-10(19-11(2)14)4-6-13(17-8-9-18-13)7-5-12(15)16-3/h5,7,10H,4,6,8-9H2,1-3H3/b7-5+/t10-/m0/s1
InChIKeyXISLHBJAPISZGR-STUBTGCMSA-N
XLogP1.19
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.19
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)acrylate
CID 6364657
Ethyl (R)-(-)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
CID 7269394
(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
(S)-6-{[(S)-2,2-Dimethyl-1,3-dioxolan-4-yl]methyl}-5,5-difluoro-5,6-dihydro-2H-pyran-2-one
CID 90828668
(1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one
CID 11023795
Ethyl (S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 2724857
(3E,6R,9E,11R,14R)-11-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
CID 44604189
[(E)-6-(2-methyl-1,3-dioxolan-2-yl)hex-5-enyl] acetate
CID 58918258
ethyl (E)-3-[5-[(E)-3-ethoxy-3-oxo-prop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 5468983
ethyl (E)-3-[(2R,3S)-2-(fluoromethyl)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate
CID 101896387
Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 5363635

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[(3S)-3-acetyloxybutyl]-1,3-dioxolan-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[(3S)-3-acetyloxybutyl]-1,3-dioxolan-2-yl]prop-2-enoate (CID 15297896) is methyl (E)-3-[2-[(3S)-3-acetyloxybutyl]-1,3-dioxolan-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[(3S)-3-acetyloxybutyl]-1,3-dioxolan-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[(3S)-3-acetyloxybutyl]-1,3-dioxolan-2-yl]prop-2-enoate is COC(=O)/C=C/C1(CC[C@H](C)OC(C)=O)OCCO1.
What is the InChIKey of methyl (E)-3-[2-[(3S)-3-acetyloxybutyl]-1,3-dioxolan-2-yl]prop-2-enoate?
The InChIKey is XISLHBJAPISZGR-STUBTGCMSA-N. The full InChI is InChI=1S/C13H20O6/c1-10(19-11(2)14)4-6-13(17-8-9-18-13)7-5-12(15)16-3/h5,7,10H,4,6,8-9H2,1-3H3/b7-5+/t10-/m0/s1.
What are the key properties of methyl (E)-3-[2-[(3S)-3-acetyloxybutyl]-1,3-dioxolan-2-yl]prop-2-enoate?
methyl (E)-3-[2-[(3S)-3-acetyloxybutyl]-1,3-dioxolan-2-yl]prop-2-enoate has a molecular weight of 272.30 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[(3S)-3-acetyloxybutyl]-1,3-dioxolan-2-yl]prop-2-enoate is sourced from PubChem (CID 15297896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).