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

C10H16O4 — CID 134892652

IUPACmethyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
SMILESCOC(=O)/C=C(/C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C10H16O4/c1-7(5-9(11)12-4)8-6-13-10(2,3)14-8/h5,8H,6H2,1-4H3/b7-5-/t8-/m1/s1
InChIKeyTUUJSHUMVFAGGM-GRKOMRHMSA-N
MW200.23 g/mol
LogP1.26
Rot. Bonds2

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

methyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate (PubChem CID 134892652) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is methyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
PubChem CID134892652
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namemethyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
SMILESCOC(=O)/C=C(/C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C10H16O4/c1-7(5-9(11)12-4)8-6-13-10(2,3)14-8/h5,8H,6H2,1-4H3/b7-5-/t8-/m1/s1
InChIKeyTUUJSHUMVFAGGM-GRKOMRHMSA-N
XLogP1.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.26
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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Related Compounds

Acetic acid, 2-(1,4-dioxaspiro(4.5)dec-8-ylidene)-, ethyl ester
CID 373318
(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,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 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-enoate
CID 135041149
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-cis-2-propenoate
CID 10012651
[(2S)-3-methyl-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate
CID 10856786
Ethyl (S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 2724857
(S,E)-ethyl 3-(2,2-diMethyl-1,3-dioxolan-4-yl)-2-Methylacrylate
CID 11095961
tert-butyl (E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11107107

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The IUPAC name of methyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate (CID 134892652) is methyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The canonical SMILES for methyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate is COC(=O)/C=C(/C)[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The InChIKey is TUUJSHUMVFAGGM-GRKOMRHMSA-N. The full InChI is InChI=1S/C10H16O4/c1-7(5-9(11)12-4)8-6-13-10(2,3)14-8/h5,8H,6H2,1-4H3/b7-5-/t8-/m1/s1.
What are the key properties of methyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
methyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate has a molecular weight of 200.23 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate is sourced from PubChem (CID 134892652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).