(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-one

C20H32O3 — CID 18434198

IUPAC(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-one
SMILESC=CCCCC(=O)/C(C)=C/CC/C(C)=C/COC1CCCCO1
InChIInChI=1S/C20H32O3/c1-4-5-6-12-19(21)18(3)11-9-10-17(2)14-16-23-20-13-7-8-15-22-20/h4,11,14,20H,1,5-10,12-13,15-16H2,2-3H3/b17-14+,18-11+
InChIKeyIYPWGAWPIMQKQY-XWWDOVJKSA-N
MW320.47 g/mol
LogP5.13
Rot. Bonds11

About (7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-one

(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-one (PubChem CID 18434198) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-one.

Molecular Properties

Compound Name(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-one
PubChem CID18434198
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-one
SMILESC=CCCCC(=O)/C(C)=C/CC/C(C)=C/COC1CCCCO1
InChIInChI=1S/C20H32O3/c1-4-5-6-12-19(21)18(3)11-9-10-17(2)14-16-23-20-13-7-8-15-22-20/h4,11,14,20H,1,5-10,12-13,15-16H2,2-3H3/b17-14+,18-11+
InChIKeyIYPWGAWPIMQKQY-XWWDOVJKSA-N
XLogP5.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-1,7,11-trien-6-one?
The IUPAC name of (7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-one (CID 18434198) is (7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-one.
What is the SMILES notation for (7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-one?
The canonical SMILES for (7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-one is C=CCCCC(=O)/C(C)=C/CC/C(C)=C/COC1CCCCO1.
What is the InChIKey of (7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-one?
The InChIKey is IYPWGAWPIMQKQY-XWWDOVJKSA-N. The full InChI is InChI=1S/C20H32O3/c1-4-5-6-12-19(21)18(3)11-9-10-17(2)14-16-23-20-13-7-8-15-22-20/h4,11,14,20H,1,5-10,12-13,15-16H2,2-3H3/b17-14+,18-11+.
What are the key properties of (7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-one?
(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-one has a molecular weight of 320.47 g/mol, XLogP of 5.13, 11 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-1,7,11-trien-6-one is sourced from PubChem (CID 18434198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).