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

C13H22O5 — CID 14381470

IUPACpropan-2-yl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate
SMILESCC(C)OC(=O)COC/C=C\[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H22O5/c1-10(2)17-12(14)9-15-7-5-6-11-8-16-13(3,4)18-11/h5-6,10-11H,7-9H2,1-4H3/b6-5-/t11-/m0/s1
InChIKeyJEPPFTNIZQOCER-GZTOBOFZSA-N
MW258.31 g/mol
LogP1.66
Rot. Bonds6

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

propan-2-yl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate (PubChem CID 14381470) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is propan-2-yl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate
PubChem CID14381470
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namepropan-2-yl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate
SMILESCC(C)OC(=O)COC/C=C\[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H22O5/c1-10(2)17-12(14)9-15-7-5-6-11-8-16-13(3,4)18-11/h5-6,10-11H,7-9H2,1-4H3/b6-5-/t11-/m0/s1
InChIKeyJEPPFTNIZQOCER-GZTOBOFZSA-N
XLogP1.66
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.66
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'}

Analyze propan-2-yl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate with MolForge

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Related Compounds

Methyl 2,5-dihydro-2,5-dimethoxy-2-furancarboxylate
CID 2723832
(2,5-Dimethoxy-2,5-dihydrofuran-2-yl)methyl acetate
CID 12809174
Methyl 2,5-dihydrofuran-2-carboxylate
CID 12634722
(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
[4-allyloxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-oxo-2H-furan-3-yl] acetate
CID 386045
3,4-Bis-allyloxy-5-(2,2-dimethyl-[1,3]dioxolan-4-yl)-5H-furan-2-one
CID 386048
[3-allyloxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-oxo-2H-furan-4-yl] acetate
CID 387132
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-cis-2-propenoate
CID 10012651

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate?
The IUPAC name of propan-2-yl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate (CID 14381470) is propan-2-yl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate?
The canonical SMILES for propan-2-yl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate is CC(C)OC(=O)COC/C=C\[C@H]1COC(C)(C)O1.
What is the InChIKey of propan-2-yl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate?
The InChIKey is JEPPFTNIZQOCER-GZTOBOFZSA-N. The full InChI is InChI=1S/C13H22O5/c1-10(2)17-12(14)9-15-7-5-6-11-8-16-13(3,4)18-11/h5-6,10-11H,7-9H2,1-4H3/b6-5-/t11-/m0/s1.
What are the key properties of propan-2-yl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate?
propan-2-yl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate has a molecular weight of 258.31 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoxy]acetate is sourced from PubChem (CID 14381470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).