(7E)-6-(methoxymethoxy)-2-methylcyclododeca-2,3,7-trien-1-one

C15H22O3 — CID 11021312

IUPAC(7E)-6-(methoxymethoxy)-2-methylcyclododeca-2,3,7-trien-1-one
SMILESCOCOC1/C=C/CCCCC(=O)C(C)=C=CC1
InChIInChI=1S/C15H22O3/c1-13-8-7-10-14(18-12-17-2)9-5-3-4-6-11-15(13)16/h5,7,9,14H,3-4,6,10-12H2,1-2H3/b9-5+
InChIKeyBSCORAPZRWCCOD-WEVVVXLNSA-N
MW250.34 g/mol
LogP3.17
Rot. Bonds3

About (7E)-6-(methoxymethoxy)-2-methylcyclododeca-2,3,7-trien-1-one

(7E)-6-(methoxymethoxy)-2-methylcyclododeca-2,3,7-trien-1-one (PubChem CID 11021312) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (7E)-6-(methoxymethoxy)-2-methylcyclododeca-2,3,7-trien-1-one.

Molecular Properties

Compound Name(7E)-6-(methoxymethoxy)-2-methylcyclododeca-2,3,7-trien-1-one
PubChem CID11021312
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(7E)-6-(methoxymethoxy)-2-methylcyclododeca-2,3,7-trien-1-one
SMILESCOCOC1/C=C/CCCCC(=O)C(C)=C=CC1
InChIInChI=1S/C15H22O3/c1-13-8-7-10-14(18-12-17-2)9-5-3-4-6-11-15(13)16/h5,7,9,14H,3-4,6,10-12H2,1-2H3/b9-5+
InChIKeyBSCORAPZRWCCOD-WEVVVXLNSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7E)-6-(methoxymethoxy)-2-methylcyclododeca-2,3,7-trien-1-one?
The IUPAC name of (7E)-6-(methoxymethoxy)-2-methylcyclododeca-2,3,7-trien-1-one (CID 11021312) is (7E)-6-(methoxymethoxy)-2-methylcyclododeca-2,3,7-trien-1-one.
What is the SMILES notation for (7E)-6-(methoxymethoxy)-2-methylcyclododeca-2,3,7-trien-1-one?
The canonical SMILES for (7E)-6-(methoxymethoxy)-2-methylcyclododeca-2,3,7-trien-1-one is COCOC1/C=C/CCCCC(=O)C(C)=C=CC1.
What is the InChIKey of (7E)-6-(methoxymethoxy)-2-methylcyclododeca-2,3,7-trien-1-one?
The InChIKey is BSCORAPZRWCCOD-WEVVVXLNSA-N. The full InChI is InChI=1S/C15H22O3/c1-13-8-7-10-14(18-12-17-2)9-5-3-4-6-11-15(13)16/h5,7,9,14H,3-4,6,10-12H2,1-2H3/b9-5+.
What are the key properties of (7E)-6-(methoxymethoxy)-2-methylcyclododeca-2,3,7-trien-1-one?
(7E)-6-(methoxymethoxy)-2-methylcyclododeca-2,3,7-trien-1-one has a molecular weight of 250.34 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-6-(methoxymethoxy)-2-methylcyclododeca-2,3,7-trien-1-one is sourced from PubChem (CID 11021312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).