ethyl (7E,11E)-4-hydroxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate

C22H34O5 — CID 15726377

IUPACethyl (7E,11E)-4-hydroxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate
SMILESCCOC(=O)C#CC(O)CC/C(C)=C/CC/C(C)=C/COC1CCCCO1
InChIInChI=1S/C22H34O5/c1-4-25-21(24)14-13-20(23)12-11-18(2)8-7-9-19(3)15-17-27-22-10-5-6-16-26-22/h8,15,20,22-23H,4-7,9-12,16-17H2,1-3H3/b18-8+,19-15+
InChIKeyCWKWAEIQNQVACD-OSJOWCBESA-N
MW378.51 g/mol
LogP3.91
Rot. Bonds10

About ethyl (7E,11E)-4-hydroxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate

ethyl (7E,11E)-4-hydroxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate (PubChem CID 15726377) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is ethyl (7E,11E)-4-hydroxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate.

Molecular Properties

Compound Nameethyl (7E,11E)-4-hydroxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate
PubChem CID15726377
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Nameethyl (7E,11E)-4-hydroxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate
SMILESCCOC(=O)C#CC(O)CC/C(C)=C/CC/C(C)=C/COC1CCCCO1
InChIInChI=1S/C22H34O5/c1-4-25-21(24)14-13-20(23)12-11-18(2)8-7-9-19(3)15-17-27-22-10-5-6-16-26-22/h8,15,20,22-23H,4-7,9-12,16-17H2,1-3H3/b18-8+,19-15+
InChIKeyCWKWAEIQNQVACD-OSJOWCBESA-N
XLogP3.91
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (7E,11E)-4-hydroxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate?
The IUPAC name of ethyl (7E,11E)-4-hydroxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate (CID 15726377) is ethyl (7E,11E)-4-hydroxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate.
What is the SMILES notation for ethyl (7E,11E)-4-hydroxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate?
The canonical SMILES for ethyl (7E,11E)-4-hydroxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate is CCOC(=O)C#CC(O)CC/C(C)=C/CC/C(C)=C/COC1CCCCO1.
What is the InChIKey of ethyl (7E,11E)-4-hydroxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate?
The InChIKey is CWKWAEIQNQVACD-OSJOWCBESA-N. The full InChI is InChI=1S/C22H34O5/c1-4-25-21(24)14-13-20(23)12-11-18(2)8-7-9-19(3)15-17-27-22-10-5-6-16-26-22/h8,15,20,22-23H,4-7,9-12,16-17H2,1-3H3/b18-8+,19-15+.
What are the key properties of ethyl (7E,11E)-4-hydroxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate?
ethyl (7E,11E)-4-hydroxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate has a molecular weight of 378.51 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7E,11E)-4-hydroxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate is sourced from PubChem (CID 15726377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).