1-(3-bromopropoxy)-2,3,4,5,6-pentamethylbenzene

C14H21BrO — CID 125465436

IUPAC1-(3-bromopropoxy)-2,3,4,5,6-pentamethylbenzene
SMILESCc1c(C)c(C)c(OCCCBr)c(C)c1C
InChIInChI=1S/C14H21BrO/c1-9-10(2)12(4)14(13(5)11(9)3)16-8-6-7-15/h6-8H2,1-5H3
InChIKeyZHWYBXNZYFZPAK-UHFFFAOYSA-N
MW285.23 g/mol
LogP4.39
Rot. Bonds4

About 1-(3-bromopropoxy)-2,3,4,5,6-pentamethylbenzene

1-(3-bromopropoxy)-2,3,4,5,6-pentamethylbenzene (PubChem CID 125465436) has the molecular formula C14H21BrO and a molecular weight of 285.23 g/mol. Its IUPAC name is 1-(3-bromopropoxy)-2,3,4,5,6-pentamethylbenzene.

Molecular Properties

Compound Name1-(3-bromopropoxy)-2,3,4,5,6-pentamethylbenzene
PubChem CID125465436
Molecular FormulaC14H21BrO
Molecular Weight285.23 g/mol
Exact Mass284.08
IUPAC Name1-(3-bromopropoxy)-2,3,4,5,6-pentamethylbenzene
SMILESCc1c(C)c(C)c(OCCCBr)c(C)c1C
InChIInChI=1S/C14H21BrO/c1-9-10(2)12(4)14(13(5)11(9)3)16-8-6-7-15/h6-8H2,1-5H3
InChIKeyZHWYBXNZYFZPAK-UHFFFAOYSA-N
XLogP4.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 54.39
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropoxy)-2,3,4,5,6-pentamethylbenzene?
The IUPAC name of 1-(3-bromopropoxy)-2,3,4,5,6-pentamethylbenzene (CID 125465436) is 1-(3-bromopropoxy)-2,3,4,5,6-pentamethylbenzene.
What is the SMILES notation for 1-(3-bromopropoxy)-2,3,4,5,6-pentamethylbenzene?
The canonical SMILES for 1-(3-bromopropoxy)-2,3,4,5,6-pentamethylbenzene is Cc1c(C)c(C)c(OCCCBr)c(C)c1C.
What is the InChIKey of 1-(3-bromopropoxy)-2,3,4,5,6-pentamethylbenzene?
The InChIKey is ZHWYBXNZYFZPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO/c1-9-10(2)12(4)14(13(5)11(9)3)16-8-6-7-15/h6-8H2,1-5H3.
What are the key properties of 1-(3-bromopropoxy)-2,3,4,5,6-pentamethylbenzene?
1-(3-bromopropoxy)-2,3,4,5,6-pentamethylbenzene has a molecular weight of 285.23 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropoxy)-2,3,4,5,6-pentamethylbenzene is sourced from PubChem (CID 125465436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).