(4Z)-5-methoxy-2,2,6-trimethylhepta-4,6-dien-3-one

C11H18O2 — CID 89069306

IUPAC(4Z)-5-methoxy-2,2,6-trimethylhepta-4,6-dien-3-one
SMILESC=C(C)/C(=C/C(=O)C(C)(C)C)OC
InChIInChI=1S/C11H18O2/c1-8(2)9(13-6)7-10(12)11(3,4)5/h7H,1H2,2-6H3/b9-7-
InChIKeyZNMXTZYFBIAIMC-CLFYSBASSA-N
MW182.26 g/mol
LogP2.71
Rot. Bonds3

About (4Z)-5-methoxy-2,2,6-trimethylhepta-4,6-dien-3-one

(4Z)-5-methoxy-2,2,6-trimethylhepta-4,6-dien-3-one (PubChem CID 89069306) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (4Z)-5-methoxy-2,2,6-trimethylhepta-4,6-dien-3-one.

Molecular Properties

Compound Name(4Z)-5-methoxy-2,2,6-trimethylhepta-4,6-dien-3-one
PubChem CID89069306
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(4Z)-5-methoxy-2,2,6-trimethylhepta-4,6-dien-3-one
SMILESC=C(C)/C(=C/C(=O)C(C)(C)C)OC
InChIInChI=1S/C11H18O2/c1-8(2)9(13-6)7-10(12)11(3,4)5/h7H,1H2,2-6H3/b9-7-
InChIKeyZNMXTZYFBIAIMC-CLFYSBASSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 (4Z)-5-methoxy-2,2,6-trimethylhepta-4,6-dien-3-one?
The IUPAC name of (4Z)-5-methoxy-2,2,6-trimethylhepta-4,6-dien-3-one (CID 89069306) is (4Z)-5-methoxy-2,2,6-trimethylhepta-4,6-dien-3-one.
What is the SMILES notation for (4Z)-5-methoxy-2,2,6-trimethylhepta-4,6-dien-3-one?
The canonical SMILES for (4Z)-5-methoxy-2,2,6-trimethylhepta-4,6-dien-3-one is C=C(C)/C(=C/C(=O)C(C)(C)C)OC.
What is the InChIKey of (4Z)-5-methoxy-2,2,6-trimethylhepta-4,6-dien-3-one?
The InChIKey is ZNMXTZYFBIAIMC-CLFYSBASSA-N. The full InChI is InChI=1S/C11H18O2/c1-8(2)9(13-6)7-10(12)11(3,4)5/h7H,1H2,2-6H3/b9-7-.
What are the key properties of (4Z)-5-methoxy-2,2,6-trimethylhepta-4,6-dien-3-one?
(4Z)-5-methoxy-2,2,6-trimethylhepta-4,6-dien-3-one has a molecular weight of 182.26 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-methoxy-2,2,6-trimethylhepta-4,6-dien-3-one is sourced from PubChem (CID 89069306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).