(2E,6Z,8R)-9-(methoxymethoxy)-6,8-dimethylnona-2,6-dien-4-one

C13H22O3 — CID 53388768

IUPAC(2E,6Z,8R)-9-(methoxymethoxy)-6,8-dimethylnona-2,6-dien-4-one
SMILESC/C=C/C(=O)C/C(C)=C\[C@@H](C)COCOC
InChIInChI=1S/C13H22O3/c1-5-6-13(14)8-11(2)7-12(3)9-16-10-15-4/h5-7,12H,8-10H2,1-4H3/b6-5+,11-7-/t12-/m1/s1
InChIKeyBOGYLAVHINXUHN-HTWZPSIPSA-N
MW226.32 g/mol
LogP2.72
Rot. Bonds8

About (2E,6Z,8R)-9-(methoxymethoxy)-6,8-dimethylnona-2,6-dien-4-one

(2E,6Z,8R)-9-(methoxymethoxy)-6,8-dimethylnona-2,6-dien-4-one (PubChem CID 53388768) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2E,6Z,8R)-9-(methoxymethoxy)-6,8-dimethylnona-2,6-dien-4-one.

Molecular Properties

Compound Name(2E,6Z,8R)-9-(methoxymethoxy)-6,8-dimethylnona-2,6-dien-4-one
PubChem CID53388768
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(2E,6Z,8R)-9-(methoxymethoxy)-6,8-dimethylnona-2,6-dien-4-one
SMILESC/C=C/C(=O)C/C(C)=C\[C@@H](C)COCOC
InChIInChI=1S/C13H22O3/c1-5-6-13(14)8-11(2)7-12(3)9-16-10-15-4/h5-7,12H,8-10H2,1-4H3/b6-5+,11-7-/t12-/m1/s1
InChIKeyBOGYLAVHINXUHN-HTWZPSIPSA-N
XLogP2.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (2E,6Z,8R)-9-(methoxymethoxy)-6,8-dimethylnona-2,6-dien-4-one?
The IUPAC name of (2E,6Z,8R)-9-(methoxymethoxy)-6,8-dimethylnona-2,6-dien-4-one (CID 53388768) is (2E,6Z,8R)-9-(methoxymethoxy)-6,8-dimethylnona-2,6-dien-4-one.
What is the SMILES notation for (2E,6Z,8R)-9-(methoxymethoxy)-6,8-dimethylnona-2,6-dien-4-one?
The canonical SMILES for (2E,6Z,8R)-9-(methoxymethoxy)-6,8-dimethylnona-2,6-dien-4-one is C/C=C/C(=O)C/C(C)=C\[C@@H](C)COCOC.
What is the InChIKey of (2E,6Z,8R)-9-(methoxymethoxy)-6,8-dimethylnona-2,6-dien-4-one?
The InChIKey is BOGYLAVHINXUHN-HTWZPSIPSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-6-13(14)8-11(2)7-12(3)9-16-10-15-4/h5-7,12H,8-10H2,1-4H3/b6-5+,11-7-/t12-/m1/s1.
What are the key properties of (2E,6Z,8R)-9-(methoxymethoxy)-6,8-dimethylnona-2,6-dien-4-one?
(2E,6Z,8R)-9-(methoxymethoxy)-6,8-dimethylnona-2,6-dien-4-one has a molecular weight of 226.32 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6Z,8R)-9-(methoxymethoxy)-6,8-dimethylnona-2,6-dien-4-one is sourced from PubChem (CID 53388768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).