ethyl 2-(1,3-dioxan-2-ylidene)but-3-ynoate

C10H12O4 — CID 102321435

IUPACethyl 2-(1,3-dioxan-2-ylidene)but-3-ynoate
SMILESC#CC(C(=O)OCC)=C1OCCCO1
InChIInChI=1S/C10H12O4/c1-3-8(9(11)12-4-2)10-13-6-5-7-14-10/h1H,4-7H2,2H3
InChIKeyKCRBEPQXLLKDDK-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.83
Rot. Bonds2

About ethyl 2-(1,3-dioxan-2-ylidene)but-3-ynoate

ethyl 2-(1,3-dioxan-2-ylidene)but-3-ynoate (PubChem CID 102321435) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is ethyl 2-(1,3-dioxan-2-ylidene)but-3-ynoate.

Molecular Properties

Compound Nameethyl 2-(1,3-dioxan-2-ylidene)but-3-ynoate
PubChem CID102321435
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Nameethyl 2-(1,3-dioxan-2-ylidene)but-3-ynoate
SMILESC#CC(C(=O)OCC)=C1OCCCO1
InChIInChI=1S/C10H12O4/c1-3-8(9(11)12-4-2)10-13-6-5-7-14-10/h1H,4-7H2,2H3
InChIKeyKCRBEPQXLLKDDK-UHFFFAOYSA-N
XLogP0.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate
CID 117378467
ethyl 2-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxoacetate
CID 117419327
ethyl prop-2-ynoate
CID 12182
ethyl (2E)-2-(oxolan-2-ylidene)butanoate
CID 11344407
ethyl 2-cyano-2-[2,3-di(piperidin-1-yl)cycloprop-2-en-1-ylidene]acetate
CID 134982569
ethyl (E)-2-ethynylbut-2-enoate
CID 5365511
ethyl prop-2-ynoate;propanoic acid
CID 175189820
potassium 2-ethoxy-2-oxoacetate
CID 23678856
diethyl 2-but-3-yn-2-ylidenepropanedioate
CID 59650926
ethyl 2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-oxoacetate
CID 117499983
azanium 2-ethoxy-2-oxoacetate
CID 141289359
1,3-dioxonan-2-one;ethyl carbamate;urea
CID 155436579

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dioxan-2-ylidene)but-3-ynoate?
The IUPAC name of ethyl 2-(1,3-dioxan-2-ylidene)but-3-ynoate (CID 102321435) is ethyl 2-(1,3-dioxan-2-ylidene)but-3-ynoate.
What is the SMILES notation for ethyl 2-(1,3-dioxan-2-ylidene)but-3-ynoate?
The canonical SMILES for ethyl 2-(1,3-dioxan-2-ylidene)but-3-ynoate is C#CC(C(=O)OCC)=C1OCCCO1.
What is the InChIKey of ethyl 2-(1,3-dioxan-2-ylidene)but-3-ynoate?
The InChIKey is KCRBEPQXLLKDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-3-8(9(11)12-4-2)10-13-6-5-7-14-10/h1H,4-7H2,2H3.
What are the key properties of ethyl 2-(1,3-dioxan-2-ylidene)but-3-ynoate?
ethyl 2-(1,3-dioxan-2-ylidene)but-3-ynoate has a molecular weight of 196.20 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dioxan-2-ylidene)but-3-ynoate is sourced from PubChem (CID 102321435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).