propan-2-yl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate

C11H18O5 — CID 121222390

IUPACpropan-2-yl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate
SMILESC/C(=C/C(=O)OC(C)C)OC1COCCO1
InChIInChI=1S/C11H18O5/c1-8(2)15-10(12)6-9(3)16-11-7-13-4-5-14-11/h6,8,11H,4-5,7H2,1-3H3/b9-6-
InChIKeyPNBXLSPGBCBLBK-TWGQIWQCSA-N
MW230.26 g/mol
LogP1.23
Rot. Bonds4

About propan-2-yl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate

propan-2-yl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate (PubChem CID 121222390) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is propan-2-yl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate
PubChem CID121222390
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namepropan-2-yl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate
SMILESC/C(=C/C(=O)OC(C)C)OC1COCCO1
InChIInChI=1S/C11H18O5/c1-8(2)15-10(12)6-9(3)16-11-7-13-4-5-14-11/h6,8,11H,4-5,7H2,1-3H3/b9-6-
InChIKeyPNBXLSPGBCBLBK-TWGQIWQCSA-N
XLogP1.23
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(r,s)-4,5-Dimethoxy-5h-furan-2-one
CID 12615322
(3-methoxy-5-oxo-2H-furan-2-yl) acetate
CID 12886070
(r,s)-5-Butoxy-4-methoxy-5h-furan-2-one
CID 85535216
(r,s)-5-Allyloxy-4-methoxy-5h-furan-2-one
CID 85535218
tert-butyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate
CID 121015288
ethyl (Z)-3-(1,4-dioxan-2-yloxy)-2-methylbut-2-enoate
CID 121223822
methyl 2,2-dimethyl-5-prop-2-enoxy-4H-1,3-dioxine-6-carboxylate
CID 134859094
ethyl (Z)-3-(methoxymethoxy)but-2-enoate
CID 134937263
prop-2-enyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate
CID 162408943
ethyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate
CID 162414684
Acetic acid, 2,2'-(3,6-dimethoxy-1,4-dioxane-2,5-diylidene)bis-, dimethyl ester
CID 5366000
methyl (E)-3-(oxan-2-yloxy)but-2-enoate
CID 10330403

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate (CID 121222390) is propan-2-yl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate is C/C(=C/C(=O)OC(C)C)OC1COCCO1.
What is the InChIKey of propan-2-yl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate?
The InChIKey is PNBXLSPGBCBLBK-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H18O5/c1-8(2)15-10(12)6-9(3)16-11-7-13-4-5-14-11/h6,8,11H,4-5,7H2,1-3H3/b9-6-.
What are the key properties of propan-2-yl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate?
propan-2-yl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate has a molecular weight of 230.26 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate is sourced from PubChem (CID 121222390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).