2-tert-butyl-5-hexoxy-1,3-dimethylbenzene

C18H30O — CID 155766405

IUPAC2-tert-butyl-5-hexoxy-1,3-dimethylbenzene
SMILESCCCCCCOc1cc(C)c(C(C)(C)C)c(C)c1
InChIInChI=1S/C18H30O/c1-7-8-9-10-11-19-16-12-14(2)17(15(3)13-16)18(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeyHOTFHACFNWVXRX-UHFFFAOYSA-N
MW262.44 g/mol
LogP5.56
Rot. Bonds6

About 2-tert-butyl-5-hexoxy-1,3-dimethylbenzene

2-tert-butyl-5-hexoxy-1,3-dimethylbenzene (PubChem CID 155766405) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is 2-tert-butyl-5-hexoxy-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-tert-butyl-5-hexoxy-1,3-dimethylbenzene
PubChem CID155766405
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name2-tert-butyl-5-hexoxy-1,3-dimethylbenzene
SMILESCCCCCCOc1cc(C)c(C(C)(C)C)c(C)c1
InChIInChI=1S/C18H30O/c1-7-8-9-10-11-19-16-12-14(2)17(15(3)13-16)18(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeyHOTFHACFNWVXRX-UHFFFAOYSA-N
XLogP5.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.44
LogP ≤ 55.56
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

1,5-dihexoxy-2,3-dimethylbenzene
CID 23531654
2,6-ditert-butyl-4-decoxyphenol
CID 18417198
1,3-dimethyl-2-methylsulfonyl-5-tricosoxybenzene
CID 70896677
3-decoxy-5-methylphenol
CID 107679752
4-hexadecoxy-2,6-dimethylbenzenesulfonic acid
CID 4082127
1,3-dimethyl-2-nitro-5-octoxybenzene
CID 18519339
4-butoxy-2,6-dimethylbenzenethiol
CID 91655340
1-butoxy-3,5-ditert-butylbenzene
CID 57175272
2-methyl-4-nonoxyaniline
CID 43128997
2-tert-butyl-4-tetradecoxyphenol
CID 19014137
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-hexoxy-1,3-dimethylbenzene?
The IUPAC name of 2-tert-butyl-5-hexoxy-1,3-dimethylbenzene (CID 155766405) is 2-tert-butyl-5-hexoxy-1,3-dimethylbenzene.
What is the SMILES notation for 2-tert-butyl-5-hexoxy-1,3-dimethylbenzene?
The canonical SMILES for 2-tert-butyl-5-hexoxy-1,3-dimethylbenzene is CCCCCCOc1cc(C)c(C(C)(C)C)c(C)c1.
What is the InChIKey of 2-tert-butyl-5-hexoxy-1,3-dimethylbenzene?
The InChIKey is HOTFHACFNWVXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O/c1-7-8-9-10-11-19-16-12-14(2)17(15(3)13-16)18(4,5)6/h12-13H,7-11H2,1-6H3.
What are the key properties of 2-tert-butyl-5-hexoxy-1,3-dimethylbenzene?
2-tert-butyl-5-hexoxy-1,3-dimethylbenzene has a molecular weight of 262.44 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-hexoxy-1,3-dimethylbenzene is sourced from PubChem (CID 155766405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).