1-chloro-3-(3-methylbut-2-enoxy)benzene

C11H13ClO — CID 60644549

IUPAC1-chloro-3-(3-methylbut-2-enoxy)benzene
SMILESCC(C)=CCOc1cccc(Cl)c1
InChIInChI=1S/C11H13ClO/c1-9(2)6-7-13-11-5-3-4-10(12)8-11/h3-6,8H,7H2,1-2H3
InChIKeyVZKKACBWSQEYAL-UHFFFAOYSA-N
MW196.68 g/mol
LogP3.68
Rot. Bonds3

About 1-chloro-3-(3-methylbut-2-enoxy)benzene

1-chloro-3-(3-methylbut-2-enoxy)benzene (PubChem CID 60644549) has the molecular formula C11H13ClO and a molecular weight of 196.68 g/mol. Its IUPAC name is 1-chloro-3-(3-methylbut-2-enoxy)benzene.

Molecular Properties

Compound Name1-chloro-3-(3-methylbut-2-enoxy)benzene
PubChem CID60644549
Molecular FormulaC11H13ClO
Molecular Weight196.68 g/mol
Exact Mass196.07
IUPAC Name1-chloro-3-(3-methylbut-2-enoxy)benzene
SMILESCC(C)=CCOc1cccc(Cl)c1
InChIInChI=1S/C11H13ClO/c1-9(2)6-7-13-11-5-3-4-10(12)8-11/h3-6,8H,7H2,1-2H3
InChIKeyVZKKACBWSQEYAL-UHFFFAOYSA-N
XLogP3.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(3-methylbut-2-enoxy)aniline
CID 107899486
N-[[3-(3-methylbut-2-enoxy)phenyl]methyl]propan-2-amine
CID 60883726
1-[3-(3-methylbut-2-enoxy)phenyl]butan-2-amine
CID 54929170
(E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid
CID 63775220
5-(3-chlorophenoxy)pentan-2-one
CID 62030286
1-(bromomethoxy)-3-chlorobenzene
CID 22961199
(3-chlorophenyl) 3-methylbut-2-enoate
CID 12733013
3-(3-chlorophenoxy)-2-methylpropan-1-ol
CID 82076436
2-fluoro-4-(3-methylbut-2-enoxy)phenol
CID 19816519
[(E)-2-(3-chlorophenoxy)ethylideneamino]thiourea
CID 122180878
(E)-4-(3-methoxyphenoxy)-2-methylbut-2-enoyl chloride
CID 125476170
N-[2-(3-chlorophenoxy)ethyl]acetamide;ethane
CID 177170822

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3-methylbut-2-enoxy)benzene?
The IUPAC name of 1-chloro-3-(3-methylbut-2-enoxy)benzene (CID 60644549) is 1-chloro-3-(3-methylbut-2-enoxy)benzene.
What is the SMILES notation for 1-chloro-3-(3-methylbut-2-enoxy)benzene?
The canonical SMILES for 1-chloro-3-(3-methylbut-2-enoxy)benzene is CC(C)=CCOc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-(3-methylbut-2-enoxy)benzene?
The InChIKey is VZKKACBWSQEYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO/c1-9(2)6-7-13-11-5-3-4-10(12)8-11/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-chloro-3-(3-methylbut-2-enoxy)benzene?
1-chloro-3-(3-methylbut-2-enoxy)benzene has a molecular weight of 196.68 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3-methylbut-2-enoxy)benzene is sourced from PubChem (CID 60644549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).