ethyl 7-acetyloxy-4-hydroxy-2-methylideneheptanoate

C12H20O5 — CID 135005778

IUPACethyl 7-acetyloxy-4-hydroxy-2-methylideneheptanoate
SMILESC=C(CC(O)CCCOC(C)=O)C(=O)OCC
InChIInChI=1S/C12H20O5/c1-4-16-12(15)9(2)8-11(14)6-5-7-17-10(3)13/h11,14H,2,4-8H2,1,3H3
InChIKeyGLUTWMJEWHYSCG-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.20
Rot. Bonds8

About ethyl 7-acetyloxy-4-hydroxy-2-methylideneheptanoate

ethyl 7-acetyloxy-4-hydroxy-2-methylideneheptanoate (PubChem CID 135005778) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 7-acetyloxy-4-hydroxy-2-methylideneheptanoate.

Molecular Properties

Compound Nameethyl 7-acetyloxy-4-hydroxy-2-methylideneheptanoate
PubChem CID135005778
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Nameethyl 7-acetyloxy-4-hydroxy-2-methylideneheptanoate
SMILESC=C(CC(O)CCCOC(C)=O)C(=O)OCC
InChIInChI=1S/C12H20O5/c1-4-16-12(15)9(2)8-11(14)6-5-7-17-10(3)13/h11,14H,2,4-8H2,1,3H3
InChIKeyGLUTWMJEWHYSCG-UHFFFAOYSA-N
XLogP1.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-acetyloxy-4-hydroxy-2-methylideneheptanoate?
The IUPAC name of ethyl 7-acetyloxy-4-hydroxy-2-methylideneheptanoate (CID 135005778) is ethyl 7-acetyloxy-4-hydroxy-2-methylideneheptanoate.
What is the SMILES notation for ethyl 7-acetyloxy-4-hydroxy-2-methylideneheptanoate?
The canonical SMILES for ethyl 7-acetyloxy-4-hydroxy-2-methylideneheptanoate is C=C(CC(O)CCCOC(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 7-acetyloxy-4-hydroxy-2-methylideneheptanoate?
The InChIKey is GLUTWMJEWHYSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-4-16-12(15)9(2)8-11(14)6-5-7-17-10(3)13/h11,14H,2,4-8H2,1,3H3.
What are the key properties of ethyl 7-acetyloxy-4-hydroxy-2-methylideneheptanoate?
ethyl 7-acetyloxy-4-hydroxy-2-methylideneheptanoate has a molecular weight of 244.29 g/mol, XLogP of 1.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-acetyloxy-4-hydroxy-2-methylideneheptanoate is sourced from PubChem (CID 135005778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).