1-chloro-4-heptan-4-yloxybenzene

C13H19ClO — CID 142490419

IUPAC1-chloro-4-heptan-4-yloxybenzene
SMILESCCCC(CCC)Oc1ccc(Cl)cc1
InChIInChI=1S/C13H19ClO/c1-3-5-12(6-4-2)15-13-9-7-11(14)8-10-13/h7-10,12H,3-6H2,1-2H3
InChIKeyBLJRQKIZXZQWJW-UHFFFAOYSA-N
MW226.75 g/mol
LogP4.69
Rot. Bonds6

About 1-chloro-4-heptan-4-yloxybenzene

1-chloro-4-heptan-4-yloxybenzene (PubChem CID 142490419) has the molecular formula C13H19ClO and a molecular weight of 226.75 g/mol. Its IUPAC name is 1-chloro-4-heptan-4-yloxybenzene.

Molecular Properties

Compound Name1-chloro-4-heptan-4-yloxybenzene
PubChem CID142490419
Molecular FormulaC13H19ClO
Molecular Weight226.75 g/mol
Exact Mass226.11
IUPAC Name1-chloro-4-heptan-4-yloxybenzene
SMILESCCCC(CCC)Oc1ccc(Cl)cc1
InChIInChI=1S/C13H19ClO/c1-3-5-12(6-4-2)15-13-9-7-11(14)8-10-13/h7-10,12H,3-6H2,1-2H3
InChIKeyBLJRQKIZXZQWJW-UHFFFAOYSA-N
XLogP4.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-heptan-4-yloxybenzene?
The IUPAC name of 1-chloro-4-heptan-4-yloxybenzene (CID 142490419) is 1-chloro-4-heptan-4-yloxybenzene.
What is the SMILES notation for 1-chloro-4-heptan-4-yloxybenzene?
The canonical SMILES for 1-chloro-4-heptan-4-yloxybenzene is CCCC(CCC)Oc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-heptan-4-yloxybenzene?
The InChIKey is BLJRQKIZXZQWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO/c1-3-5-12(6-4-2)15-13-9-7-11(14)8-10-13/h7-10,12H,3-6H2,1-2H3.
What are the key properties of 1-chloro-4-heptan-4-yloxybenzene?
1-chloro-4-heptan-4-yloxybenzene has a molecular weight of 226.75 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-heptan-4-yloxybenzene is sourced from PubChem (CID 142490419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).