1,3-dimethyl-5-(3-methylbut-3-enoxy)benzene

C13H18O — CID 114477410

IUPAC1,3-dimethyl-5-(3-methylbut-3-enoxy)benzene
SMILESC=C(C)CCOc1cc(C)cc(C)c1
InChIInChI=1S/C13H18O/c1-10(2)5-6-14-13-8-11(3)7-12(4)9-13/h7-9H,1,5-6H2,2-4H3
InChIKeyXBQBBABDSNNVCU-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.65
Rot. Bonds4

About 1,3-dimethyl-5-(3-methylbut-3-enoxy)benzene

1,3-dimethyl-5-(3-methylbut-3-enoxy)benzene (PubChem CID 114477410) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 1,3-dimethyl-5-(3-methylbut-3-enoxy)benzene.

Molecular Properties

Compound Name1,3-dimethyl-5-(3-methylbut-3-enoxy)benzene
PubChem CID114477410
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name1,3-dimethyl-5-(3-methylbut-3-enoxy)benzene
SMILESC=C(C)CCOc1cc(C)cc(C)c1
InChIInChI=1S/C13H18O/c1-10(2)5-6-14-13-8-11(3)7-12(4)9-13/h7-9H,1,5-6H2,2-4H3
InChIKeyXBQBBABDSNNVCU-UHFFFAOYSA-N
XLogP3.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.65
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-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
3-(3,5-dimethylphenoxy)-N,N-diethylpropanamide
CID 60731406
3-methoxy-5-(3-methylbut-3-enoxy)benzonitrile
CID 103566906
5-[3-methyl-5-(4-oxopentoxy)phenoxy]pentan-2-one
CID 102453718
3-(3,5-dimethylphenoxy)propanehydrazide
CID 43244782
2-[3-(3,5-dimethylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid
CID 62818293
N-tert-butyl-3-(3,5-dimethylphenoxy)propanamide
CID 60731427
3-(3,5-dimethylphenoxy)-N,N-di(propan-2-yl)propanamide
CID 56530010
6-methyl-1-(3-methylphenoxy)hept-6-en-3-ol
CID 105127429
3-bromo-5-methyl-2-(3-methylbut-3-enoxy)pyridine
CID 105368392
1-cyclopentyl-3-(3,5-dimethylphenoxy)propan-1-one
CID 39349318
1-bromo-2-fluoro-4-(3-methylbut-3-enoxy)benzene
CID 114472666

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(3-methylbut-3-enoxy)benzene?
The IUPAC name of 1,3-dimethyl-5-(3-methylbut-3-enoxy)benzene (CID 114477410) is 1,3-dimethyl-5-(3-methylbut-3-enoxy)benzene.
What is the SMILES notation for 1,3-dimethyl-5-(3-methylbut-3-enoxy)benzene?
The canonical SMILES for 1,3-dimethyl-5-(3-methylbut-3-enoxy)benzene is C=C(C)CCOc1cc(C)cc(C)c1.
What is the InChIKey of 1,3-dimethyl-5-(3-methylbut-3-enoxy)benzene?
The InChIKey is XBQBBABDSNNVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-10(2)5-6-14-13-8-11(3)7-12(4)9-13/h7-9H,1,5-6H2,2-4H3.
What are the key properties of 1,3-dimethyl-5-(3-methylbut-3-enoxy)benzene?
1,3-dimethyl-5-(3-methylbut-3-enoxy)benzene has a molecular weight of 190.29 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(3-methylbut-3-enoxy)benzene is sourced from PubChem (CID 114477410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).