1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropoxy)benzene

C19H32O — CID 167387215

IUPAC1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropoxy)benzene
SMILESCC(C)(C)CCCCc1ccc(OCC(C)(C)C)cc1
InChIInChI=1S/C19H32O/c1-18(2,3)14-8-7-9-16-10-12-17(13-11-16)20-15-19(4,5)6/h10-13H,7-9,14-15H2,1-6H3
InChIKeyVMFNNKANDSHJLI-UHFFFAOYSA-N
MW276.46 g/mol
LogP5.87
Rot. Bonds6

About 1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropoxy)benzene

1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropoxy)benzene (PubChem CID 167387215) has the molecular formula C19H32O and a molecular weight of 276.46 g/mol. Its IUPAC name is 1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropoxy)benzene.

Molecular Properties

Compound Name1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropoxy)benzene
PubChem CID167387215
Molecular FormulaC19H32O
Molecular Weight276.46 g/mol
Exact Mass276.25
IUPAC Name1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropoxy)benzene
SMILESCC(C)(C)CCCCc1ccc(OCC(C)(C)C)cc1
InChIInChI=1S/C19H32O/c1-18(2,3)14-8-7-9-16-10-12-17(13-11-16)20-15-19(4,5)6/h10-13H,7-9,14-15H2,1-6H3
InChIKeyVMFNNKANDSHJLI-UHFFFAOYSA-N
XLogP5.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.46
LogP ≤ 55.87
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

1,4-bis(10,10-dimethylundecyl)benzene
CID 151982772
2-[4-(5,5-dimethylhexyl)phenoxy]acetic acid
CID 4058495
1-butoxy-4-(3,3-dimethylbutyl)benzene
CID 167030877
27,27-dimethyloctacosylbenzene
CID 140589361
1-(2,2-dimethylpropoxy)-4-ethoxybenzene
CID 170603637
3-[4-(2,2-difluoropropoxy)phenyl]propan-1-amine
CID 84792717
4-(4,4-dimethylpentyl)phenol
CID 20692467
1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropoxy)benzene
CID 118887194
N-[[4-(2,2-dimethylpropoxy)phenyl]methyl]-N,8,8-trimethyldecan-1-amine
CID 167290828
2-amino-3-(4-butylphenoxy)-2-methylpropan-1-ol
CID 113322785
1-(6,6-dimethyloctyl)-4-methoxybenzene
CID 54371242
4-(9,9-dimethyldecyl)-1-methylpyridin-1-ium iodide
CID 71337832

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropoxy)benzene?
The IUPAC name of 1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropoxy)benzene (CID 167387215) is 1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropoxy)benzene.
What is the SMILES notation for 1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropoxy)benzene?
The canonical SMILES for 1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropoxy)benzene is CC(C)(C)CCCCc1ccc(OCC(C)(C)C)cc1.
What is the InChIKey of 1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropoxy)benzene?
The InChIKey is VMFNNKANDSHJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O/c1-18(2,3)14-8-7-9-16-10-12-17(13-11-16)20-15-19(4,5)6/h10-13H,7-9,14-15H2,1-6H3.
What are the key properties of 1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropoxy)benzene?
1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropoxy)benzene has a molecular weight of 276.46 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethylhexyl)-4-(2,2-dimethylpropoxy)benzene is sourced from PubChem (CID 167387215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).