2-(dimethoxymethyl)cyclohexa-1,3-diene

C9H14O2 — CID 135045565

IUPAC2-(dimethoxymethyl)cyclohexa-1,3-diene
SMILESCOC(OC)C1=CCCC=C1
InChIInChI=1S/C9H14O2/c1-10-9(11-2)8-6-4-3-5-7-8/h4,6-7,9H,3,5H2,1-2H3
InChIKeyCIKDOYCBUMYKDI-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.88
Rot. Bonds3

About 2-(dimethoxymethyl)cyclohexa-1,3-diene

2-(dimethoxymethyl)cyclohexa-1,3-diene (PubChem CID 135045565) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 2-(dimethoxymethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(dimethoxymethyl)cyclohexa-1,3-diene
PubChem CID135045565
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name2-(dimethoxymethyl)cyclohexa-1,3-diene
SMILESCOC(OC)C1=CCCC=C1
InChIInChI=1S/C9H14O2/c1-10-9(11-2)8-6-4-3-5-7-8/h4,6-7,9H,3,5H2,1-2H3
InChIKeyCIKDOYCBUMYKDI-UHFFFAOYSA-N
XLogP1.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethoxymethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-(dimethoxymethyl)cyclohexa-1,3-diene (CID 135045565) is 2-(dimethoxymethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(dimethoxymethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-(dimethoxymethyl)cyclohexa-1,3-diene is COC(OC)C1=CCCC=C1.
What is the InChIKey of 2-(dimethoxymethyl)cyclohexa-1,3-diene?
The InChIKey is CIKDOYCBUMYKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-10-9(11-2)8-6-4-3-5-7-8/h4,6-7,9H,3,5H2,1-2H3.
What are the key properties of 2-(dimethoxymethyl)cyclohexa-1,3-diene?
2-(dimethoxymethyl)cyclohexa-1,3-diene has a molecular weight of 154.21 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethoxymethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 135045565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).