(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-one

C20H30O3 — CID 15726399

IUPAC(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-one
SMILESCC#CC(=O)CC/C(C)=C/CC/C(C)=C/COC1CCCCO1
InChIInChI=1S/C20H30O3/c1-4-8-19(21)13-12-17(2)9-7-10-18(3)14-16-23-20-11-5-6-15-22-20/h9,14,20H,5-7,10-13,15-16H2,1-3H3/b17-9+,18-14+
InChIKeyIMGIFMDSYQIJJA-DKBAOEGPSA-N
MW318.46 g/mol
LogP4.57
Rot. Bonds9

About (7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-one

(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-one (PubChem CID 15726399) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-one.

Molecular Properties

Compound Name(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-one
PubChem CID15726399
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-one
SMILESCC#CC(=O)CC/C(C)=C/CC/C(C)=C/COC1CCCCO1
InChIInChI=1S/C20H30O3/c1-4-8-19(21)13-12-17(2)9-7-10-18(3)14-16-23-20-11-5-6-15-22-20/h9,14,20H,5-7,10-13,15-16H2,1-3H3/b17-9+,18-14+
InChIKeyIMGIFMDSYQIJJA-DKBAOEGPSA-N
XLogP4.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-one?
The IUPAC name of (7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-one (CID 15726399) is (7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-one.
What is the SMILES notation for (7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-one?
The canonical SMILES for (7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-one is CC#CC(=O)CC/C(C)=C/CC/C(C)=C/COC1CCCCO1.
What is the InChIKey of (7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-one?
The InChIKey is IMGIFMDSYQIJJA-DKBAOEGPSA-N. The full InChI is InChI=1S/C20H30O3/c1-4-8-19(21)13-12-17(2)9-7-10-18(3)14-16-23-20-11-5-6-15-22-20/h9,14,20H,5-7,10-13,15-16H2,1-3H3/b17-9+,18-14+.
What are the key properties of (7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-one?
(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-one has a molecular weight of 318.46 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-one is sourced from PubChem (CID 15726399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).