ethyl (E)-3-but-2-ynoxybut-2-enoate

C10H14O3 — CID 135083697

IUPACethyl (E)-3-but-2-ynoxybut-2-enoate
SMILESCC#CCO/C(C)=C/C(=O)OCC
InChIInChI=1S/C10H14O3/c1-4-6-7-13-9(3)8-10(11)12-5-2/h8H,5,7H2,1-3H3/b9-8+
InChIKeyKSDWKOLHNBYZJW-CMDGGOBGSA-N
MW182.22 g/mol
LogP1.49
Rot. Bonds4

About ethyl (E)-3-but-2-ynoxybut-2-enoate

ethyl (E)-3-but-2-ynoxybut-2-enoate (PubChem CID 135083697) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl (E)-3-but-2-ynoxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-but-2-ynoxybut-2-enoate
PubChem CID135083697
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nameethyl (E)-3-but-2-ynoxybut-2-enoate
SMILESCC#CCO/C(C)=C/C(=O)OCC
InChIInChI=1S/C10H14O3/c1-4-6-7-13-9(3)8-10(11)12-5-2/h8H,5,7H2,1-3H3/b9-8+
InChIKeyKSDWKOLHNBYZJW-CMDGGOBGSA-N
XLogP1.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl (2E)-3-ethoxy-2-butenoate
CID 5354173
Calcium ethyl acetoacetate
CID 54692148
methyl (2E)-3-methoxybut-2-enoate
CID 5357209
ethyl (Z)-4-bromo-3-ethoxybut-2-enoate
CID 5708790
Ethyl 3-methoxy-2-butenoate
CID 6382292
2-Butenoic acid, 3-ethoxy-, ethyl ester
CID 79137
2-Butenoic acid, 3-methoxy-, methyl ester
CID 252034
Methyl 3-methoxy-2-butenoate
CID 12233489
ethyl (2Z)-3-hydroxybut-2-enoate
CID 54682338
Ethyl 3-(acetoxy)crotonate
CID 5363789
2-Butenoic acid, 3-(acetyloxy)-, ethyl ester, (E)-
CID 6062768
Copper, bis(ethyl 3-(oxo-kappaO)butanoato-kappaO')-
CID 54692996

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-but-2-ynoxybut-2-enoate?
The IUPAC name of ethyl (E)-3-but-2-ynoxybut-2-enoate (CID 135083697) is ethyl (E)-3-but-2-ynoxybut-2-enoate.
What is the SMILES notation for ethyl (E)-3-but-2-ynoxybut-2-enoate?
The canonical SMILES for ethyl (E)-3-but-2-ynoxybut-2-enoate is CC#CCO/C(C)=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-3-but-2-ynoxybut-2-enoate?
The InChIKey is KSDWKOLHNBYZJW-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H14O3/c1-4-6-7-13-9(3)8-10(11)12-5-2/h8H,5,7H2,1-3H3/b9-8+.
What are the key properties of ethyl (E)-3-but-2-ynoxybut-2-enoate?
ethyl (E)-3-but-2-ynoxybut-2-enoate has a molecular weight of 182.22 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-but-2-ynoxybut-2-enoate is sourced from PubChem (CID 135083697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).