4-tert-butyl-2-(4-chlorobutan-2-yl)-1-propoxybenzene

C17H27ClO — CID 83935565

IUPAC4-tert-butyl-2-(4-chlorobutan-2-yl)-1-propoxybenzene
SMILESCCCOc1ccc(C(C)(C)C)cc1C(C)CCCl
InChIInChI=1S/C17H27ClO/c1-6-11-19-16-8-7-14(17(3,4)5)12-15(16)13(2)9-10-18/h7-8,12-13H,6,9-11H2,1-5H3
InChIKeyIPEZRULZMSICEP-UHFFFAOYSA-N
MW282.86 g/mol
LogP5.51
Rot. Bonds6

About 4-tert-butyl-2-(4-chlorobutan-2-yl)-1-propoxybenzene

4-tert-butyl-2-(4-chlorobutan-2-yl)-1-propoxybenzene (PubChem CID 83935565) has the molecular formula C17H27ClO and a molecular weight of 282.86 g/mol. Its IUPAC name is 4-tert-butyl-2-(4-chlorobutan-2-yl)-1-propoxybenzene.

Molecular Properties

Compound Name4-tert-butyl-2-(4-chlorobutan-2-yl)-1-propoxybenzene
PubChem CID83935565
Molecular FormulaC17H27ClO
Molecular Weight282.86 g/mol
Exact Mass282.18
IUPAC Name4-tert-butyl-2-(4-chlorobutan-2-yl)-1-propoxybenzene
SMILESCCCOc1ccc(C(C)(C)C)cc1C(C)CCCl
InChIInChI=1S/C17H27ClO/c1-6-11-19-16-8-7-14(17(3,4)5)12-15(16)13(2)9-10-18/h7-8,12-13H,6,9-11H2,1-5H3
InChIKeyIPEZRULZMSICEP-UHFFFAOYSA-N
XLogP5.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.86
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(5-tert-butyl-2-propoxyphenyl)propan-1-ol
CID 82264401
5-amino-2-(5-tert-butyl-2-propoxyphenyl)heptan-4-ol
CID 83935661
4-tert-butyl-2-(4-chlorobutan-2-yl)-1-methylbenzene
CID 82084225
4-tert-butyl-2-(3-methylhex-4-yn-2-yl)-1-propoxybenzene
CID 83935637
2-(4-chlorobutan-2-yl)-1,4-diethoxybenzene
CID 83942775
2-(4-chlorobutan-2-yl)-1-ethoxy-4-methylbenzene
CID 83933609
4-tert-butyl-2-[(Z)-non-6-en-4-yl]-1-propoxybenzene
CID 83935649
1-(5-tert-butyl-2-propoxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol
CID 82074289
4-tert-butyl-1,2-bis(3-chloropropoxy)benzene
CID 13295778
5-tert-butyl-2-propoxybenzenesulfonyl chloride
CID 2757334
5-tert-butyl-N-methyl-2-propoxyaniline
CID 82264393
1-(5-tert-butyl-2-octoxyphenyl)propan-1-ol
CID 141201801

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(4-chlorobutan-2-yl)-1-propoxybenzene?
The IUPAC name of 4-tert-butyl-2-(4-chlorobutan-2-yl)-1-propoxybenzene (CID 83935565) is 4-tert-butyl-2-(4-chlorobutan-2-yl)-1-propoxybenzene.
What is the SMILES notation for 4-tert-butyl-2-(4-chlorobutan-2-yl)-1-propoxybenzene?
The canonical SMILES for 4-tert-butyl-2-(4-chlorobutan-2-yl)-1-propoxybenzene is CCCOc1ccc(C(C)(C)C)cc1C(C)CCCl.
What is the InChIKey of 4-tert-butyl-2-(4-chlorobutan-2-yl)-1-propoxybenzene?
The InChIKey is IPEZRULZMSICEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClO/c1-6-11-19-16-8-7-14(17(3,4)5)12-15(16)13(2)9-10-18/h7-8,12-13H,6,9-11H2,1-5H3.
What are the key properties of 4-tert-butyl-2-(4-chlorobutan-2-yl)-1-propoxybenzene?
4-tert-butyl-2-(4-chlorobutan-2-yl)-1-propoxybenzene has a molecular weight of 282.86 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(4-chlorobutan-2-yl)-1-propoxybenzene is sourced from PubChem (CID 83935565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).