CID 13026810

C8H13O4 — CID 13026810

IUPAC—
SMILESCCOC(=O)C(C)=C([O])OCC
InChIInChI=1S/C8H13O4/c1-4-11-7(9)6(3)8(10)12-5-2/h4-5H2,1-3H3
InChIKeyCHCVAQMIIUULML-UHFFFAOYSA-N
MW173.19 g/mol
LogP1.25
Rot. Bonds4

About CID 13026810

CID 13026810 (PubChem CID 13026810) has the molecular formula C8H13O4 and a molecular weight of 173.19 g/mol.

Molecular Properties

Compound NameCID 13026810
PubChem CID13026810
Molecular FormulaC8H13O4
Molecular Weight173.19 g/mol
Exact Mass173.08
IUPAC Name—
SMILESCCOC(=O)C(C)=C([O])OCC
InChIInChI=1S/C8H13O4/c1-4-11-7(9)6(3)8(10)12-5-2/h4-5H2,1-3H3
InChIKeyCHCVAQMIIUULML-UHFFFAOYSA-N
XLogP1.25
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 51.25
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'}

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Related Compounds

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6-Methoxy-2,2,5-trimethyl-1,3-dioxin-4-one
CID 15327226
Triethyl sodiomethanetricarboxylate
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(E)-1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 60044356
Methacrylic acid.methyl methacrylate
CID 137408561
Triethoxy ethyl methacrylate
CID 137700887
Ethyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate
CID 23264469
Methyl 3,3-diethoxy-2-(trifluoromethyl)prop-2-enoate
CID 23264547
Ethyl 2,5-dimethylhexa-2,3,4-trienoate
CID 10855849
(E)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 13026811

Frequently Asked Questions

What is the IUPAC name of CID 13026810?
The IUPAC name of CID 13026810 (CID 13026810) is not available.
What is the SMILES notation for CID 13026810?
The canonical SMILES for CID 13026810 is CCOC(=O)C(C)=C([O])OCC.
What is the InChIKey of CID 13026810?
The InChIKey is CHCVAQMIIUULML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O4/c1-4-11-7(9)6(3)8(10)12-5-2/h4-5H2,1-3H3.
What are the key properties of CID 13026810?
CID 13026810 has a molecular weight of 173.19 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 13026810 is sourced from PubChem (CID 13026810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).