tert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate

C14H24O5 — CID 14381473

IUPACtert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate
SMILESCC(C)(C)OC(=O)COC/C=C\[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H24O5/c1-13(2,3)19-12(15)10-16-8-6-7-11-9-17-14(4,5)18-11/h6-7,11H,8-10H2,1-5H3/b7-6-/t11-/m0/s1
InChIKeyWLKJNJDTTRKPNE-ZADCQDASSA-N
MW272.34 g/mol
LogP2.05
Rot. Bonds5

About tert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate

tert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate (PubChem CID 14381473) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate
PubChem CID14381473
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Nametert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate
SMILESCC(C)(C)OC(=O)COC/C=C\[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H24O5/c1-13(2,3)19-12(15)10-16-8-6-7-11-9-17-14(4,5)18-11/h6-7,11H,8-10H2,1-5H3/b7-6-/t11-/m0/s1
InChIKeyWLKJNJDTTRKPNE-ZADCQDASSA-N
XLogP2.05
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.05
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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Related Compounds

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CID 2723832
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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
6,6-Dimethoxy-3,3-dimethyl-1,4-dioxaspiro[4.5]deca-7,9-dien-2-one
CID 11096713
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
1,1-Dimethylethyl (2E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-propenoate
CID 14433549
2-O-acetyl-1,6-anhydro-3,4-dideoxy-2-C-methyl-beta-D-threo-hex-3-enopyranose
CID 70132262
Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 5363635
Ethyl (R)-cis-3-(2,2-dimethyl-1,3-dioxolan-4-yl)propenoate
CID 11052628
(S,Z)-t-butyl 2-(3-(2,2-dimethyl-1,3-dioxan-4-yl)allyloxy)acetate
CID 72713821

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate?
The IUPAC name of tert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate (CID 14381473) is tert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate.
What is the SMILES notation for tert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate?
The canonical SMILES for tert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate is CC(C)(C)OC(=O)COC/C=C\[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate?
The InChIKey is WLKJNJDTTRKPNE-ZADCQDASSA-N. The full InChI is InChI=1S/C14H24O5/c1-13(2,3)19-12(15)10-16-8-6-7-11-9-17-14(4,5)18-11/h6-7,11H,8-10H2,1-5H3/b7-6-/t11-/m0/s1.
What are the key properties of tert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate?
tert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate has a molecular weight of 272.34 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate is sourced from PubChem (CID 14381473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).