1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropoxy)benzene

C17H28O — CID 118887194

IUPAC1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropoxy)benzene
SMILESCC(C)(C)CCc1cccc(OCC(C)(C)C)c1
InChIInChI=1S/C17H28O/c1-16(2,3)11-10-14-8-7-9-15(12-14)18-13-17(4,5)6/h7-9,12H,10-11,13H2,1-6H3
InChIKeyDCCORFCDSQPLMY-UHFFFAOYSA-N
MW248.41 g/mol
LogP5.09
Rot. Bonds4

About 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropoxy)benzene

1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropoxy)benzene (PubChem CID 118887194) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropoxy)benzene.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropoxy)benzene
PubChem CID118887194
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropoxy)benzene
SMILESCC(C)(C)CCc1cccc(OCC(C)(C)C)c1
InChIInChI=1S/C17H28O/c1-16(2,3)11-10-14-8-7-9-15(12-14)18-13-17(4,5)6/h7-9,12H,10-11,13H2,1-6H3
InChIKeyDCCORFCDSQPLMY-UHFFFAOYSA-N
XLogP5.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.41
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(E)-N-[2-[3-(2,2-dimethylpropoxy)phenyl]ethyl]-6,6-dimethylhept-2-en-4-yn-1-amine
CID 139767443
1-bromo-3-(3,3-dimethylbutyl)benzene
CID 58974913
3-[3-(2-methyl-2-propylpentoxy)phenyl]propan-1-amine
CID 143785905
1-(2,2-dimethylpropoxy)-3-(trifluoromethyl)benzene
CID 18721654
1,3-bis(3,3-dimethylbutoxy)benzene
CID 69310955
1-[3-(methoxymethyl)phenoxy]-2-methylpropan-2-ol
CID 63985540
1-[[3-(3,3-dimethylbutyl)phenyl]methyl]-3-[(3-methylphenyl)methyl]benzene
CID 140940309
methyl 2-[3-(3,3-dimethylbutyl)phenyl]acetate
CID 163670112
1-(3,3-dimethylbutyl)-4-phenoxybenzene
CID 59674279
1-(3-bromo-2,2-dimethylpropoxy)-3-(methoxymethyl)benzene
CID 65000197
1-[3-(2,2-dimethylpropoxy)phenyl]-N-methoxyethanimine
CID 72592560
2-[3-(2,2-difluoropropoxy)phenyl]acetic acid
CID 84693368

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropoxy)benzene?
The IUPAC name of 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropoxy)benzene (CID 118887194) is 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropoxy)benzene.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropoxy)benzene?
The canonical SMILES for 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropoxy)benzene is CC(C)(C)CCc1cccc(OCC(C)(C)C)c1.
What is the InChIKey of 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropoxy)benzene?
The InChIKey is DCCORFCDSQPLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O/c1-16(2,3)11-10-14-8-7-9-15(12-14)18-13-17(4,5)6/h7-9,12H,10-11,13H2,1-6H3.
What are the key properties of 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropoxy)benzene?
1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropoxy)benzene has a molecular weight of 248.41 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropoxy)benzene is sourced from PubChem (CID 118887194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).