2-methoxy-3-(propoxymethyl)cyclohexa-1,3-diene

C11H18O2 — CID 142950230

IUPAC2-methoxy-3-(propoxymethyl)cyclohexa-1,3-diene
SMILESCCCOCC1=CCCC=C1OC
InChIInChI=1S/C11H18O2/c1-3-8-13-9-10-6-4-5-7-11(10)12-2/h6-7H,3-5,8-9H2,1-2H3
InChIKeyKGAOKPFPFPFZQW-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.66
Rot. Bonds5

About 2-methoxy-3-(propoxymethyl)cyclohexa-1,3-diene

2-methoxy-3-(propoxymethyl)cyclohexa-1,3-diene (PubChem CID 142950230) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2-methoxy-3-(propoxymethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-methoxy-3-(propoxymethyl)cyclohexa-1,3-diene
PubChem CID142950230
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2-methoxy-3-(propoxymethyl)cyclohexa-1,3-diene
SMILESCCCOCC1=CCCC=C1OC
InChIInChI=1S/C11H18O2/c1-3-8-13-9-10-6-4-5-7-11(10)12-2/h6-7H,3-5,8-9H2,1-2H3
InChIKeyKGAOKPFPFPFZQW-UHFFFAOYSA-N
XLogP2.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-(propoxymethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-methoxy-3-(propoxymethyl)cyclohexa-1,3-diene (CID 142950230) is 2-methoxy-3-(propoxymethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-methoxy-3-(propoxymethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-methoxy-3-(propoxymethyl)cyclohexa-1,3-diene is CCCOCC1=CCCC=C1OC.
What is the InChIKey of 2-methoxy-3-(propoxymethyl)cyclohexa-1,3-diene?
The InChIKey is KGAOKPFPFPFZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-8-13-9-10-6-4-5-7-11(10)12-2/h6-7H,3-5,8-9H2,1-2H3.
What are the key properties of 2-methoxy-3-(propoxymethyl)cyclohexa-1,3-diene?
2-methoxy-3-(propoxymethyl)cyclohexa-1,3-diene has a molecular weight of 182.26 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(propoxymethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 142950230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).