ethyl 2-acetyl-5,6-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate

C21H34O5 — CID 67893551

IUPACethyl 2-acetyl-5,6-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate
SMILESCCOC(=O)C(CC=C(C)C(C)CC=CCOC1CCCCO1)C(C)=O
InChIInChI=1S/C21H34O5/c1-5-24-21(23)19(18(4)22)13-12-17(3)16(2)10-6-8-14-25-20-11-7-9-15-26-20/h6,8,12,16,19-20H,5,7,9-11,13-15H2,1-4H3
InChIKeyNQZUZNVGPZOGGB-UHFFFAOYSA-N
MW366.50 g/mol
LogP4.22
Rot. Bonds11

About ethyl 2-acetyl-5,6-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate

ethyl 2-acetyl-5,6-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate (PubChem CID 67893551) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is ethyl 2-acetyl-5,6-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate.

Molecular Properties

Compound Nameethyl 2-acetyl-5,6-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate
PubChem CID67893551
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Nameethyl 2-acetyl-5,6-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate
SMILESCCOC(=O)C(CC=C(C)C(C)CC=CCOC1CCCCO1)C(C)=O
InChIInChI=1S/C21H34O5/c1-5-24-21(23)19(18(4)22)13-12-17(3)16(2)10-6-8-14-25-20-11-7-9-15-26-20/h6,8,12,16,19-20H,5,7,9-11,13-15H2,1-4H3
InChIKeyNQZUZNVGPZOGGB-UHFFFAOYSA-N
XLogP4.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 53999054
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CID 54106368
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CID 60010201
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CID 67941554
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CID 69365242
CID 69365242

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-5,6-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate?
The IUPAC name of ethyl 2-acetyl-5,6-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate (CID 67893551) is ethyl 2-acetyl-5,6-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate.
What is the SMILES notation for ethyl 2-acetyl-5,6-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate?
The canonical SMILES for ethyl 2-acetyl-5,6-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate is CCOC(=O)C(CC=C(C)C(C)CC=CCOC1CCCCO1)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-5,6-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate?
The InChIKey is NQZUZNVGPZOGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5/c1-5-24-21(23)19(18(4)22)13-12-17(3)16(2)10-6-8-14-25-20-11-7-9-15-26-20/h6,8,12,16,19-20H,5,7,9-11,13-15H2,1-4H3.
What are the key properties of ethyl 2-acetyl-5,6-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate?
ethyl 2-acetyl-5,6-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate has a molecular weight of 366.50 g/mol, XLogP of 4.22, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-5,6-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate is sourced from PubChem (CID 67893551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).