(2E,6E,10E)-3,7,11,15-tetramethyl-1-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-5-one

C25H40O3 — CID 10894404

IUPAC(2E,6E,10E)-3,7,11,15-tetramethyl-1-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-5-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)C/C(C)=C/COC1CCCCO1
InChIInChI=1S/C25H40O3/c1-20(2)10-8-11-21(3)12-9-13-22(4)18-24(26)19-23(5)15-17-28-25-14-6-7-16-27-25/h10,12,15,18,25H,6-9,11,13-14,16-17,19H2,1-5H3/b21-12+,22-18+,23-15+
InChIKeyPLHHJCHIYLIFFX-JONTTZEASA-N
MW388.59 g/mol
LogP6.85
Rot. Bonds12

About (2E,6E,10E)-3,7,11,15-tetramethyl-1-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-5-one

(2E,6E,10E)-3,7,11,15-tetramethyl-1-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-5-one (PubChem CID 10894404) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is (2E,6E,10E)-3,7,11,15-tetramethyl-1-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-5-one.

Molecular Properties

Compound Name(2E,6E,10E)-3,7,11,15-tetramethyl-1-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-5-one
PubChem CID10894404
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name(2E,6E,10E)-3,7,11,15-tetramethyl-1-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-5-one
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)C/C(C)=C/COC1CCCCO1
InChIInChI=1S/C25H40O3/c1-20(2)10-8-11-21(3)12-9-13-22(4)18-24(26)19-23(5)15-17-28-25-14-6-7-16-27-25/h10,12,15,18,25H,6-9,11,13-14,16-17,19H2,1-5H3/b21-12+,22-18+,23-15+
InChIKeyPLHHJCHIYLIFFX-JONTTZEASA-N
XLogP6.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (2E,6E,10E)-3,7,11,15-tetramethyl-1-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-5-one?
The IUPAC name of (2E,6E,10E)-3,7,11,15-tetramethyl-1-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-5-one (CID 10894404) is (2E,6E,10E)-3,7,11,15-tetramethyl-1-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-5-one.
What is the SMILES notation for (2E,6E,10E)-3,7,11,15-tetramethyl-1-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-5-one?
The canonical SMILES for (2E,6E,10E)-3,7,11,15-tetramethyl-1-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-5-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)C/C(C)=C/COC1CCCCO1.
What is the InChIKey of (2E,6E,10E)-3,7,11,15-tetramethyl-1-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-5-one?
The InChIKey is PLHHJCHIYLIFFX-JONTTZEASA-N. The full InChI is InChI=1S/C25H40O3/c1-20(2)10-8-11-21(3)12-9-13-22(4)18-24(26)19-23(5)15-17-28-25-14-6-7-16-27-25/h10,12,15,18,25H,6-9,11,13-14,16-17,19H2,1-5H3/b21-12+,22-18+,23-15+.
What are the key properties of (2E,6E,10E)-3,7,11,15-tetramethyl-1-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-5-one?
(2E,6E,10E)-3,7,11,15-tetramethyl-1-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-5-one has a molecular weight of 388.59 g/mol, XLogP of 6.85, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E)-3,7,11,15-tetramethyl-1-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-5-one is sourced from PubChem (CID 10894404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).