4-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene

C16H25ClO — CID 43351908

IUPAC4-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene
SMILESCc1cc(C(C)(C)C)ccc1OCCCCCCl
InChIInChI=1S/C16H25ClO/c1-13-12-14(16(2,3)4)8-9-15(13)18-11-7-5-6-10-17/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyCPAUSWPOUQAMFF-UHFFFAOYSA-N
MW268.83 g/mol
LogP5.08
Rot. Bonds6

About 4-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene

4-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene (PubChem CID 43351908) has the molecular formula C16H25ClO and a molecular weight of 268.83 g/mol. Its IUPAC name is 4-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene.

Molecular Properties

Compound Name4-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene
PubChem CID43351908
Molecular FormulaC16H25ClO
Molecular Weight268.83 g/mol
Exact Mass268.16
IUPAC Name4-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene
SMILESCc1cc(C(C)(C)C)ccc1OCCCCCCl
InChIInChI=1S/C16H25ClO/c1-13-12-14(16(2,3)4)8-9-15(13)18-11-7-5-6-10-17/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyCPAUSWPOUQAMFF-UHFFFAOYSA-N
XLogP5.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.83
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-1-[2-(2-chloroethoxy)ethoxy]-2-methylbenzene
CID 63664014
4-tert-butyl-1,2-bis(3-chloropropoxy)benzene
CID 13295778
4-bromo-1-(6-chlorohexoxy)-2-methylbenzene
CID 63498941
4-chloro-1-(4-chlorobutoxy)-2-methylbenzene
CID 12928638
4-(4-tert-butyl-2-methylphenoxy)butyl-propan-2-ylazanium
CID 2296459
2-azaniumylethyl-[4-(4-tert-butyl-2-methylphenoxy)butyl]azanium
CID 2299424
6-(4-tert-butyl-2-methylphenoxy)-N-methylhexan-2-amine
CID 63500535
4-tert-butyl-1-but-3-ynoxy-2-methylbenzene
CID 55248880
N-[3-(4-tert-butyl-2-methylphenoxy)propyl]-3-methoxypropan-1-amine
CID 2297128
N-[(2S)-butan-2-yl]-4-(4-tert-butyl-2-methylphenoxy)butan-1-amine
CID 2181390
butyl-[2-(4-tert-butyl-2-methylphenoxy)ethyl]azanium
CID 2580791
2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 20589144

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene?
The IUPAC name of 4-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene (CID 43351908) is 4-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene.
What is the SMILES notation for 4-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene?
The canonical SMILES for 4-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene is Cc1cc(C(C)(C)C)ccc1OCCCCCCl.
What is the InChIKey of 4-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene?
The InChIKey is CPAUSWPOUQAMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO/c1-13-12-14(16(2,3)4)8-9-15(13)18-11-7-5-6-10-17/h8-9,12H,5-7,10-11H2,1-4H3.
What are the key properties of 4-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene?
4-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene has a molecular weight of 268.83 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene is sourced from PubChem (CID 43351908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).