1-(4-chlorobut-1-enyl)-3-methoxy-5-methylbenzene

C12H15ClO — CID 170499055

IUPAC1-(4-chlorobut-1-enyl)-3-methoxy-5-methylbenzene
SMILESCOc1cc(C)cc(C=CCCCl)c1
InChIInChI=1S/C12H15ClO/c1-10-7-11(5-3-4-6-13)9-12(8-10)14-2/h3,5,7-9H,4,6H2,1-2H3
InChIKeyOESNSRMVOPRUBZ-UHFFFAOYSA-N
MW210.70 g/mol
LogP3.65
Rot. Bonds4

About 1-(4-chlorobut-1-enyl)-3-methoxy-5-methylbenzene

1-(4-chlorobut-1-enyl)-3-methoxy-5-methylbenzene (PubChem CID 170499055) has the molecular formula C12H15ClO and a molecular weight of 210.70 g/mol. Its IUPAC name is 1-(4-chlorobut-1-enyl)-3-methoxy-5-methylbenzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-enyl)-3-methoxy-5-methylbenzene
PubChem CID170499055
Molecular FormulaC12H15ClO
Molecular Weight210.70 g/mol
Exact Mass210.08
IUPAC Name1-(4-chlorobut-1-enyl)-3-methoxy-5-methylbenzene
SMILESCOc1cc(C)cc(C=CCCCl)c1
InChIInChI=1S/C12H15ClO/c1-10-7-11(5-3-4-6-13)9-12(8-10)14-2/h3,5,7-9H,4,6H2,1-2H3
InChIKeyOESNSRMVOPRUBZ-UHFFFAOYSA-N
XLogP3.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.70
LogP ≤ 53.65
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

3-(4-chlorobut-1-enyl)-5-methoxyaniline
CID 170499226
3-(3-methoxy-5-methylphenyl)prop-2-ene-1-thiol
CID 169455064
1-(4-chlorobut-1-enyl)-3-methoxy-5-nitrobenzene
CID 170499806
1-methoxy-3-methyl-5-[(Z)-prop-1-enyl]benzene
CID 89073542
4-(3-chloro-5-methoxyphenyl)but-3-en-1-amine
CID 170486814
4-(3-chloro-5-methoxyphenyl)but-3-ene-1-thiol
CID 170478177
4-(4-chlorobut-1-enyl)-2-methoxy-1-methylbenzene
CID 170499056
2-(4-chlorobut-1-enyl)-1,3,5-trimethylbenzene
CID 170498967
1-[(E)-dec-1-enyl]-3,5-dimethoxybenzene
CID 102295508
4-[(E)-2-(3-methoxy-5-methylphenyl)ethenyl]phenol
CID 58288557
1-methoxy-3,5-dimethylbenzene;sulfuryl dichloride
CID 87072267
3-(3,5-dimethoxyphenyl)prop-2-en-1-ol
CID 71346140

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-1-enyl)-3-methoxy-5-methylbenzene?
The IUPAC name of 1-(4-chlorobut-1-enyl)-3-methoxy-5-methylbenzene (CID 170499055) is 1-(4-chlorobut-1-enyl)-3-methoxy-5-methylbenzene.
What is the SMILES notation for 1-(4-chlorobut-1-enyl)-3-methoxy-5-methylbenzene?
The canonical SMILES for 1-(4-chlorobut-1-enyl)-3-methoxy-5-methylbenzene is COc1cc(C)cc(C=CCCCl)c1.
What is the InChIKey of 1-(4-chlorobut-1-enyl)-3-methoxy-5-methylbenzene?
The InChIKey is OESNSRMVOPRUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO/c1-10-7-11(5-3-4-6-13)9-12(8-10)14-2/h3,5,7-9H,4,6H2,1-2H3.
What are the key properties of 1-(4-chlorobut-1-enyl)-3-methoxy-5-methylbenzene?
1-(4-chlorobut-1-enyl)-3-methoxy-5-methylbenzene has a molecular weight of 210.70 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-1-enyl)-3-methoxy-5-methylbenzene is sourced from PubChem (CID 170499055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).