ethyl 6-hydroxy-2,4-dimethylhexa-2,4-dienoate

C10H16O3 — CID 73228770

IUPACethyl 6-hydroxy-2,4-dimethylhexa-2,4-dienoate
SMILESCCOC(=O)C(C)=CC(C)=CCO
InChIInChI=1S/C10H16O3/c1-4-13-10(12)9(3)7-8(2)5-6-11/h5,7,11H,4,6H2,1-3H3
InChIKeyWYDMWOGFDNAZDF-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.43
Rot. Bonds4

About ethyl 6-hydroxy-2,4-dimethylhexa-2,4-dienoate

ethyl 6-hydroxy-2,4-dimethylhexa-2,4-dienoate (PubChem CID 73228770) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is ethyl 6-hydroxy-2,4-dimethylhexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl 6-hydroxy-2,4-dimethylhexa-2,4-dienoate
PubChem CID73228770
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameethyl 6-hydroxy-2,4-dimethylhexa-2,4-dienoate
SMILESCCOC(=O)C(C)=CC(C)=CCO
InChIInChI=1S/C10H16O3/c1-4-13-10(12)9(3)7-8(2)5-6-11/h5,7,11H,4,6H2,1-3H3
InChIKeyWYDMWOGFDNAZDF-UHFFFAOYSA-N
XLogP1.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-hydroxy-2,4-dimethylhexa-2,4-dienoate?
The IUPAC name of ethyl 6-hydroxy-2,4-dimethylhexa-2,4-dienoate (CID 73228770) is ethyl 6-hydroxy-2,4-dimethylhexa-2,4-dienoate.
What is the SMILES notation for ethyl 6-hydroxy-2,4-dimethylhexa-2,4-dienoate?
The canonical SMILES for ethyl 6-hydroxy-2,4-dimethylhexa-2,4-dienoate is CCOC(=O)C(C)=CC(C)=CCO.
What is the InChIKey of ethyl 6-hydroxy-2,4-dimethylhexa-2,4-dienoate?
The InChIKey is WYDMWOGFDNAZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-13-10(12)9(3)7-8(2)5-6-11/h5,7,11H,4,6H2,1-3H3.
What are the key properties of ethyl 6-hydroxy-2,4-dimethylhexa-2,4-dienoate?
ethyl 6-hydroxy-2,4-dimethylhexa-2,4-dienoate has a molecular weight of 184.23 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-hydroxy-2,4-dimethylhexa-2,4-dienoate is sourced from PubChem (CID 73228770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).