(3E,7S,9E,11E)-7-methyltrideca-3,9,11-trien-2-one

C14H22O — CID 11687113

IUPAC(3E,7S,9E,11E)-7-methyltrideca-3,9,11-trien-2-one
SMILESC/C=C/C=C/C[C@@H](C)CC/C=C/C(C)=O
InChIInChI=1S/C14H22O/c1-4-5-6-7-10-13(2)11-8-9-12-14(3)15/h4-7,9,12-13H,8,10-11H2,1-3H3/b5-4+,7-6+,12-9+/t13-/m1/s1
InChIKeyLJFZSAHLNNTGLH-KSPRMMGSSA-N
MW206.33 g/mol
LogP4.07
Rot. Bonds7

About (3E,7S,9E,11E)-7-methyltrideca-3,9,11-trien-2-one

(3E,7S,9E,11E)-7-methyltrideca-3,9,11-trien-2-one (PubChem CID 11687113) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (3E,7S,9E,11E)-7-methyltrideca-3,9,11-trien-2-one.

Molecular Properties

Compound Name(3E,7S,9E,11E)-7-methyltrideca-3,9,11-trien-2-one
PubChem CID11687113
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(3E,7S,9E,11E)-7-methyltrideca-3,9,11-trien-2-one
SMILESC/C=C/C=C/C[C@@H](C)CC/C=C/C(C)=O
InChIInChI=1S/C14H22O/c1-4-5-6-7-10-13(2)11-8-9-12-14(3)15/h4-7,9,12-13H,8,10-11H2,1-3H3/b5-4+,7-6+,12-9+/t13-/m1/s1
InChIKeyLJFZSAHLNNTGLH-KSPRMMGSSA-N
XLogP4.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,7S,9E,11E)-7-methyltrideca-3,9,11-trien-2-one?
The IUPAC name of (3E,7S,9E,11E)-7-methyltrideca-3,9,11-trien-2-one (CID 11687113) is (3E,7S,9E,11E)-7-methyltrideca-3,9,11-trien-2-one.
What is the SMILES notation for (3E,7S,9E,11E)-7-methyltrideca-3,9,11-trien-2-one?
The canonical SMILES for (3E,7S,9E,11E)-7-methyltrideca-3,9,11-trien-2-one is C/C=C/C=C/C[C@@H](C)CC/C=C/C(C)=O.
What is the InChIKey of (3E,7S,9E,11E)-7-methyltrideca-3,9,11-trien-2-one?
The InChIKey is LJFZSAHLNNTGLH-KSPRMMGSSA-N. The full InChI is InChI=1S/C14H22O/c1-4-5-6-7-10-13(2)11-8-9-12-14(3)15/h4-7,9,12-13H,8,10-11H2,1-3H3/b5-4+,7-6+,12-9+/t13-/m1/s1.
What are the key properties of (3E,7S,9E,11E)-7-methyltrideca-3,9,11-trien-2-one?
(3E,7S,9E,11E)-7-methyltrideca-3,9,11-trien-2-one has a molecular weight of 206.33 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7S,9E,11E)-7-methyltrideca-3,9,11-trien-2-one is sourced from PubChem (CID 11687113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).