5-methyl-5-(propoxymethyl)cyclohexa-1,3-diene

C11H18O — CID 141402188

IUPAC5-methyl-5-(propoxymethyl)cyclohexa-1,3-diene
SMILESCCCOCC1(C)C=CC=CC1
InChIInChI=1S/C11H18O/c1-3-9-12-10-11(2)7-5-4-6-8-11/h4-7H,3,8-10H2,1-2H3
InChIKeyBZBHQWRQOBDWNK-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.94
Rot. Bonds4

About 5-methyl-5-(propoxymethyl)cyclohexa-1,3-diene

5-methyl-5-(propoxymethyl)cyclohexa-1,3-diene (PubChem CID 141402188) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 5-methyl-5-(propoxymethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methyl-5-(propoxymethyl)cyclohexa-1,3-diene
PubChem CID141402188
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name5-methyl-5-(propoxymethyl)cyclohexa-1,3-diene
SMILESCCCOCC1(C)C=CC=CC1
InChIInChI=1S/C11H18O/c1-3-9-12-10-11(2)7-5-4-6-8-11/h4-7H,3,8-10H2,1-2H3
InChIKeyBZBHQWRQOBDWNK-UHFFFAOYSA-N
XLogP2.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1-Diethoxymethylbenzene
CID 129706044
2-Fluoro-5-(methoxymethyl)-5-methylcyclohexa-1,3-diene
CID 144423881
1-Methylene-6-methoxymethyl-2,4-cyclohexadiene
CID 12596345
(1-Methyl-benzyl)-vinyl-ether
CID 129714215
6,6-dimethyl-7,9a-dihydro-1H-cyclohepta[c]pyran
CID 134942692
5-(Methoxymethyl)cyclohexa-1,3-diene
CID 9964088
2-(2-Methoxyethyl)cyclohexa-1,3-diene
CID 14290345
4-(3,3-Dimethylbutan-2-yloxy)cyclohexene
CID 19379319
1-Ethoxy-3,5,5-trimethylcyclohexa-1,3-diene
CID 21565213
2-(2-Ethoxyethyl)cyclohexa-1,3-diene
CID 22312170
5-(Ethoxymethyl)cyclohexa-1,3-diene
CID 23229072
4-(3,3-Dimethylbutoxy)cyclohexene
CID 57314537

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-(propoxymethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-methyl-5-(propoxymethyl)cyclohexa-1,3-diene (CID 141402188) is 5-methyl-5-(propoxymethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-methyl-5-(propoxymethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-methyl-5-(propoxymethyl)cyclohexa-1,3-diene is CCCOCC1(C)C=CC=CC1.
What is the InChIKey of 5-methyl-5-(propoxymethyl)cyclohexa-1,3-diene?
The InChIKey is BZBHQWRQOBDWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-3-9-12-10-11(2)7-5-4-6-8-11/h4-7H,3,8-10H2,1-2H3.
What are the key properties of 5-methyl-5-(propoxymethyl)cyclohexa-1,3-diene?
5-methyl-5-(propoxymethyl)cyclohexa-1,3-diene has a molecular weight of 166.26 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(propoxymethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 141402188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).