1-chloro-3-[(E)-3-cyclobutylhex-4-enyl]benzene

C16H21Cl — CID 173262706

IUPAC1-chloro-3-[(E)-3-cyclobutylhex-4-enyl]benzene
SMILESC/C=C/C(CCc1cccc(Cl)c1)C1CCC1
InChIInChI=1S/C16H21Cl/c1-2-5-14(15-7-4-8-15)11-10-13-6-3-9-16(17)12-13/h2-3,5-6,9,12,14-15H,4,7-8,10-11H2,1H3/b5-2+
InChIKeyDBELTTAAOBZPJR-GORDUTHDSA-N
MW248.80 g/mol
LogP5.26
Rot. Bonds5

About 1-chloro-3-[(E)-3-cyclobutylhex-4-enyl]benzene

1-chloro-3-[(E)-3-cyclobutylhex-4-enyl]benzene (PubChem CID 173262706) has the molecular formula C16H21Cl and a molecular weight of 248.80 g/mol. Its IUPAC name is 1-chloro-3-[(E)-3-cyclobutylhex-4-enyl]benzene.

Molecular Properties

Compound Name1-chloro-3-[(E)-3-cyclobutylhex-4-enyl]benzene
PubChem CID173262706
Molecular FormulaC16H21Cl
Molecular Weight248.80 g/mol
Exact Mass248.13
IUPAC Name1-chloro-3-[(E)-3-cyclobutylhex-4-enyl]benzene
SMILESC/C=C/C(CCc1cccc(Cl)c1)C1CCC1
InChIInChI=1S/C16H21Cl/c1-2-5-14(15-7-4-8-15)11-10-13-6-3-9-16(17)12-13/h2-3,5-6,9,12,14-15H,4,7-8,10-11H2,1H3/b5-2+
InChIKeyDBELTTAAOBZPJR-GORDUTHDSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.80
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-1-cyclopropyl-N-methylpropan-1-amine
CID 63355001
1-chloro-3-(2-methylpropyl)benzene;propan-2-ylcyclobutane
CID 163536568
(1R)-N-[(3-chlorophenyl)methyl]-1-cyclobutylethanamine
CID 97321615
1-chloro-3-(3-methylpentyl)benzene
CID 57308391
2-(3-chlorophenyl)-1-cyclopentylethanamine
CID 60818439
2-(3-chlorophenyl)-1-cycloheptyl-N-methylethanamine
CID 63528651
[2-(3-chlorophenyl)-1-cyclobutylethyl]hydrazine
CID 105195049
N-[2-(3-chlorophenyl)ethyl]-2-cyclopropylpropanamide
CID 110416576
4-(3-chlorophenyl)-2-methyl-N-propan-2-ylbutan-1-amine
CID 64665001
2-(3-chlorophenyl)-1-cycloheptylethanol
CID 63518276
2-(3-chlorophenyl)-1-(2-methylcyclopentyl)ethanamine
CID 107179608
(1S)-N-[(3-chlorophenyl)methyl]-1-cycloheptylethanamine
CID 81388927

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(E)-3-cyclobutylhex-4-enyl]benzene?
The IUPAC name of 1-chloro-3-[(E)-3-cyclobutylhex-4-enyl]benzene (CID 173262706) is 1-chloro-3-[(E)-3-cyclobutylhex-4-enyl]benzene.
What is the SMILES notation for 1-chloro-3-[(E)-3-cyclobutylhex-4-enyl]benzene?
The canonical SMILES for 1-chloro-3-[(E)-3-cyclobutylhex-4-enyl]benzene is C/C=C/C(CCc1cccc(Cl)c1)C1CCC1.
What is the InChIKey of 1-chloro-3-[(E)-3-cyclobutylhex-4-enyl]benzene?
The InChIKey is DBELTTAAOBZPJR-GORDUTHDSA-N. The full InChI is InChI=1S/C16H21Cl/c1-2-5-14(15-7-4-8-15)11-10-13-6-3-9-16(17)12-13/h2-3,5-6,9,12,14-15H,4,7-8,10-11H2,1H3/b5-2+.
What are the key properties of 1-chloro-3-[(E)-3-cyclobutylhex-4-enyl]benzene?
1-chloro-3-[(E)-3-cyclobutylhex-4-enyl]benzene has a molecular weight of 248.80 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(E)-3-cyclobutylhex-4-enyl]benzene is sourced from PubChem (CID 173262706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).