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

C9H14O4 — CID 10921229

IUPACmethyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H14O4/c1-9(2)12-6-7(13-9)4-5-8(10)11-3/h4-5,7H,6H2,1-3H3/b5-4+/t7-/m0/s1
InChIKeyVXZZSPHSNBVYHV-KPJROHGDSA-N
MW186.21 g/mol
LogP0.87
Rot. Bonds2

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

methyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 10921229) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID10921229
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H14O4/c1-9(2)12-6-7(13-9)4-5-8(10)11-3/h4-5,7H,6H2,1-3H3/b5-4+/t7-/m0/s1
InChIKeyVXZZSPHSNBVYHV-KPJROHGDSA-N
XLogP0.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate with MolForge

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Related Compounds

(2,5-Dimethoxy-2,5-dihydrofuran-2-yl)methyl acetate
CID 12809174
3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
CID 23563702
[(2R)-2-methyl-5-oxofuran-2-yl]methyl acetate
CID 21777520
(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
(5S)-5-(Acetyloxymethyl)-5H-furan-2-one
CID 10898935
(5S)-5-(Pivaloyloxymethyl)-5H-furan-2-one
CID 10954515
(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
2,8,9-Trioxabicyclo4.2.1non-4-en-3-one
CID 53423926
Phomalactone acetate
CID 10058507

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 10921229) is methyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is COC(=O)/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]prop-2-enoate?
The InChIKey is VXZZSPHSNBVYHV-KPJROHGDSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(2)12-6-7(13-9)4-5-8(10)11-3/h4-5,7H,6H2,1-3H3/b5-4+/t7-/m0/s1.
What are the key properties of methyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
methyl (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 186.21 g/mol, XLogP of 0.87, 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]prop-2-enoate is sourced from PubChem (CID 10921229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).