(3E,5E)-3,6,10-trimethylundeca-3,5,9-trien-2-one

C14H22O — CID 6436890

IUPAC(3E,5E)-3,6,10-trimethylundeca-3,5,9-trien-2-one
SMILESCC(=O)/C(C)=C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C14H22O/c1-11(2)7-6-8-12(3)9-10-13(4)14(5)15/h7,9-10H,6,8H2,1-5H3/b12-9+,13-10+
InChIKeyPRMAVUPVLGOONQ-JOWSBRCASA-N
MW206.33 g/mol
LogP4.21
Rot. Bonds5

About (3E,5E)-3,6,10-trimethylundeca-3,5,9-trien-2-one

(3E,5E)-3,6,10-trimethylundeca-3,5,9-trien-2-one (PubChem CID 6436890) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (3E,5E)-3,6,10-trimethylundeca-3,5,9-trien-2-one.

Molecular Properties

Compound Name(3E,5E)-3,6,10-trimethylundeca-3,5,9-trien-2-one
PubChem CID6436890
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(3E,5E)-3,6,10-trimethylundeca-3,5,9-trien-2-one
SMILESCC(=O)/C(C)=C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C14H22O/c1-11(2)7-6-8-12(3)9-10-13(4)14(5)15/h7,9-10H,6,8H2,1-5H3/b12-9+,13-10+
InChIKeyPRMAVUPVLGOONQ-JOWSBRCASA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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,5E)-3,6,10-trimethylundeca-3,5,9-trien-2-one?
The IUPAC name of (3E,5E)-3,6,10-trimethylundeca-3,5,9-trien-2-one (CID 6436890) is (3E,5E)-3,6,10-trimethylundeca-3,5,9-trien-2-one.
What is the SMILES notation for (3E,5E)-3,6,10-trimethylundeca-3,5,9-trien-2-one?
The canonical SMILES for (3E,5E)-3,6,10-trimethylundeca-3,5,9-trien-2-one is CC(=O)/C(C)=C/C=C(\C)CCC=C(C)C.
What is the InChIKey of (3E,5E)-3,6,10-trimethylundeca-3,5,9-trien-2-one?
The InChIKey is PRMAVUPVLGOONQ-JOWSBRCASA-N. The full InChI is InChI=1S/C14H22O/c1-11(2)7-6-8-12(3)9-10-13(4)14(5)15/h7,9-10H,6,8H2,1-5H3/b12-9+,13-10+.
What are the key properties of (3E,5E)-3,6,10-trimethylundeca-3,5,9-trien-2-one?
(3E,5E)-3,6,10-trimethylundeca-3,5,9-trien-2-one has a molecular weight of 206.33 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,6,10-trimethylundeca-3,5,9-trien-2-one is sourced from PubChem (CID 6436890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).