1-(1-chloro-2-ethylhexyl)-4-propan-2-yloxybenzene

C17H27ClO — CID 63432736

IUPAC1-(1-chloro-2-ethylhexyl)-4-propan-2-yloxybenzene
SMILESCCCCC(CC)C(Cl)c1ccc(OC(C)C)cc1
InChIInChI=1S/C17H27ClO/c1-5-7-8-14(6-2)17(18)15-9-11-16(12-10-15)19-13(3)4/h9-14,17H,5-8H2,1-4H3
InChIKeyFZUKXTUHAFBFRM-UHFFFAOYSA-N
MW282.86 g/mol
LogP5.97
Rot. Bonds8

About 1-(1-chloro-2-ethylhexyl)-4-propan-2-yloxybenzene

1-(1-chloro-2-ethylhexyl)-4-propan-2-yloxybenzene (PubChem CID 63432736) has the molecular formula C17H27ClO and a molecular weight of 282.86 g/mol. Its IUPAC name is 1-(1-chloro-2-ethylhexyl)-4-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-(1-chloro-2-ethylhexyl)-4-propan-2-yloxybenzene
PubChem CID63432736
Molecular FormulaC17H27ClO
Molecular Weight282.86 g/mol
Exact Mass282.18
IUPAC Name1-(1-chloro-2-ethylhexyl)-4-propan-2-yloxybenzene
SMILESCCCCC(CC)C(Cl)c1ccc(OC(C)C)cc1
InChIInChI=1S/C17H27ClO/c1-5-7-8-14(6-2)17(18)15-9-11-16(12-10-15)19-13(3)4/h9-14,17H,5-8H2,1-4H3
InChIKeyFZUKXTUHAFBFRM-UHFFFAOYSA-N
XLogP5.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.86
LogP ≤ 55.97
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-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
(1S,2R)-1-amino-1-(4-propan-2-yloxyphenyl)hexan-2-ol;hydrochloride
CID 171270024
N-methyl-1-(4-propan-2-yloxyphenyl)hexan-1-amine
CID 43485534
1-(1-bromobutyl)-4-propan-2-yloxybenzene
CID 63441208
1-(4-propan-2-yloxyphenyl)butan-1-ol
CID 22486858
4-chloro-4-(4-propan-2-yloxyphenyl)butan-1-ol
CID 82366966
N-ethyl-1-(4-propan-2-yloxyphenyl)octan-1-amine
CID 43492130
1-(4-propan-2-yloxyphenyl)nonylhydrazine
CID 105304165
N-[1-(4-propan-2-yloxyphenyl)ethyl]pentan-1-amine
CID 43102192
1-(3-bromohexan-2-yl)-4-propan-2-yloxybenzene
CID 83051049
1-(4-ethoxyphenyl)-2-ethylhexan-1-ol
CID 61099537
1-(3-propan-2-yloxyphenyl)pentan-1-amine
CID 79016250

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-2-ethylhexyl)-4-propan-2-yloxybenzene?
The IUPAC name of 1-(1-chloro-2-ethylhexyl)-4-propan-2-yloxybenzene (CID 63432736) is 1-(1-chloro-2-ethylhexyl)-4-propan-2-yloxybenzene.
What is the SMILES notation for 1-(1-chloro-2-ethylhexyl)-4-propan-2-yloxybenzene?
The canonical SMILES for 1-(1-chloro-2-ethylhexyl)-4-propan-2-yloxybenzene is CCCCC(CC)C(Cl)c1ccc(OC(C)C)cc1.
What is the InChIKey of 1-(1-chloro-2-ethylhexyl)-4-propan-2-yloxybenzene?
The InChIKey is FZUKXTUHAFBFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClO/c1-5-7-8-14(6-2)17(18)15-9-11-16(12-10-15)19-13(3)4/h9-14,17H,5-8H2,1-4H3.
What are the key properties of 1-(1-chloro-2-ethylhexyl)-4-propan-2-yloxybenzene?
1-(1-chloro-2-ethylhexyl)-4-propan-2-yloxybenzene has a molecular weight of 282.86 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-2-ethylhexyl)-4-propan-2-yloxybenzene is sourced from PubChem (CID 63432736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).