1-chloro-4-(3-ethoxy-2-methylbut-3-en-2-yl)oxybenzene

C13H17ClO2 — CID 118144711

IUPAC1-chloro-4-(3-ethoxy-2-methylbut-3-en-2-yl)oxybenzene
SMILESC=C(OCC)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO2/c1-5-15-10(2)13(3,4)16-12-8-6-11(14)7-9-12/h6-9H,2,5H2,1,3-4H3
InChIKeyOHUUEHIKGBQOKI-UHFFFAOYSA-N
MW240.73 g/mol
LogP4.05
Rot. Bonds5

About 1-chloro-4-(3-ethoxy-2-methylbut-3-en-2-yl)oxybenzene

1-chloro-4-(3-ethoxy-2-methylbut-3-en-2-yl)oxybenzene (PubChem CID 118144711) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-chloro-4-(3-ethoxy-2-methylbut-3-en-2-yl)oxybenzene.

Molecular Properties

Compound Name1-chloro-4-(3-ethoxy-2-methylbut-3-en-2-yl)oxybenzene
PubChem CID118144711
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name1-chloro-4-(3-ethoxy-2-methylbut-3-en-2-yl)oxybenzene
SMILESC=C(OCC)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO2/c1-5-15-10(2)13(3,4)16-12-8-6-11(14)7-9-12/h6-9H,2,5H2,1,3-4H3
InChIKeyOHUUEHIKGBQOKI-UHFFFAOYSA-N
XLogP4.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;ethyl (2R)-2-amino-3-methylbutanoate
CID 71696337
CID 131878857
CID 131878857
2-(4-chlorophenoxy)-2-methylpropanoate
CID 6918953
2-(4-chlorophenoxy)-N,N-bis(cyanomethyl)-2-methylpropanamide
CID 3645295
4-(4-chlorophenoxy)-4-methylpent-1-en-3-one
CID 54141191
2,2-bis(4-chlorophenoxy)-3-ethoxy-3-oxopropanoic acid
CID 154167091
2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanamide
CID 3044350
ethyl 2-(4-chlorophenoxy)-2-propylpentanoate
CID 141284185
[3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-2-hydroxypropyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 22768000

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(3-ethoxy-2-methylbut-3-en-2-yl)oxybenzene?
The IUPAC name of 1-chloro-4-(3-ethoxy-2-methylbut-3-en-2-yl)oxybenzene (CID 118144711) is 1-chloro-4-(3-ethoxy-2-methylbut-3-en-2-yl)oxybenzene.
What is the SMILES notation for 1-chloro-4-(3-ethoxy-2-methylbut-3-en-2-yl)oxybenzene?
The canonical SMILES for 1-chloro-4-(3-ethoxy-2-methylbut-3-en-2-yl)oxybenzene is C=C(OCC)C(C)(C)Oc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(3-ethoxy-2-methylbut-3-en-2-yl)oxybenzene?
The InChIKey is OHUUEHIKGBQOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-5-15-10(2)13(3,4)16-12-8-6-11(14)7-9-12/h6-9H,2,5H2,1,3-4H3.
What are the key properties of 1-chloro-4-(3-ethoxy-2-methylbut-3-en-2-yl)oxybenzene?
1-chloro-4-(3-ethoxy-2-methylbut-3-en-2-yl)oxybenzene has a molecular weight of 240.73 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(3-ethoxy-2-methylbut-3-en-2-yl)oxybenzene is sourced from PubChem (CID 118144711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).