1-methoxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,4-diene

C15H26O — CID 15790722

IUPAC1-methoxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,4-diene
SMILESCOC1=CCC(C(C)(C)CC(C)(C)C)=CC1
InChIInChI=1S/C15H26O/c1-14(2,3)11-15(4,5)12-7-9-13(16-6)10-8-12/h7,10H,8-9,11H2,1-6H3
InChIKeySUISADCYVLZHIN-UHFFFAOYSA-N
MW222.37 g/mol
LogP4.70
Rot. Bonds3

About 1-methoxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,4-diene

1-methoxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,4-diene (PubChem CID 15790722) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is 1-methoxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name1-methoxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,4-diene
PubChem CID15790722
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name1-methoxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,4-diene
SMILESCOC1=CCC(C(C)(C)CC(C)(C)C)=CC1
InChIInChI=1S/C15H26O/c1-14(2,3)11-15(4,5)12-7-9-13(16-6)10-8-12/h7,10H,8-9,11H2,1-6H3
InChIKeySUISADCYVLZHIN-UHFFFAOYSA-N
XLogP4.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Tert-butyl-4-methoxycyclohexa-1,4-diene
CID 13919449
2,6-Dimethyl-4,4-dipropylpyran
CID 134989762
1-Tert-butyl-5-methoxycyclohexa-1,4-diene
CID 343159
1-(1,5-Dimethyl-hex-4-enyl)-4-methoxy-cyclohexa-1,4-diene
CID 14788798
5-butyl-2,3-ditert-butyl-4H-pyran
CID 20872171
2,3-ditert-butyl-5-methyl-4H-pyran
CID 23402625
2,3-ditert-butyl-5-propyl-4H-pyran
CID 23552434
1-Cyclohexyl-4-methoxycyclohexa-1,4-diene
CID 24976041
6-(3-Methoxybut-2-enyl)-1,5,5-trimethylcyclohexene
CID 57197989
6-(3-Ethoxybut-2-enyl)-1,5,5-trimethylcyclohexene
CID 57302463
1,5-Ditert-butyl-3-(methoxymethylidene)-6-methylidenecyclohexa-1,4-diene
CID 71016656
2-(4-Methoxy-3-methylbuta-1,3-dienyl)-1,3,3-trimethylcyclohexene
CID 76462363

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,4-diene?
The IUPAC name of 1-methoxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,4-diene (CID 15790722) is 1-methoxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,4-diene.
What is the SMILES notation for 1-methoxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,4-diene?
The canonical SMILES for 1-methoxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,4-diene is COC1=CCC(C(C)(C)CC(C)(C)C)=CC1.
What is the InChIKey of 1-methoxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,4-diene?
The InChIKey is SUISADCYVLZHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O/c1-14(2,3)11-15(4,5)12-7-9-13(16-6)10-8-12/h7,10H,8-9,11H2,1-6H3.
What are the key properties of 1-methoxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,4-diene?
1-methoxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,4-diene has a molecular weight of 222.37 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,4-diene is sourced from PubChem (CID 15790722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).