1-chloro-3-methyl-5-[2-[(E)-prop-1-enyl]cyclohexyl]benzene

C16H21Cl — CID 167021276

IUPAC1-chloro-3-methyl-5-[2-[(E)-prop-1-enyl]cyclohexyl]benzene
SMILESC/C=C/C1CCCCC1c1cc(C)cc(Cl)c1
InChIInChI=1S/C16H21Cl/c1-3-6-13-7-4-5-8-16(13)14-9-12(2)10-15(17)11-14/h3,6,9-11,13,16H,4-5,7-8H2,1-2H3/b6-3+
InChIKeyZJWZAOMVPXRIPF-ZZXKWVIFSA-N
MW248.80 g/mol
LogP5.50
Rot. Bonds2

About 1-chloro-3-methyl-5-[2-[(E)-prop-1-enyl]cyclohexyl]benzene

1-chloro-3-methyl-5-[2-[(E)-prop-1-enyl]cyclohexyl]benzene (PubChem CID 167021276) has the molecular formula C16H21Cl and a molecular weight of 248.80 g/mol. Its IUPAC name is 1-chloro-3-methyl-5-[2-[(E)-prop-1-enyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-chloro-3-methyl-5-[2-[(E)-prop-1-enyl]cyclohexyl]benzene
PubChem CID167021276
Molecular FormulaC16H21Cl
Molecular Weight248.80 g/mol
Exact Mass248.13
IUPAC Name1-chloro-3-methyl-5-[2-[(E)-prop-1-enyl]cyclohexyl]benzene
SMILESC/C=C/C1CCCCC1c1cc(C)cc(Cl)c1
InChIInChI=1S/C16H21Cl/c1-3-6-13-7-4-5-8-16(13)14-9-12(2)10-15(17)11-14/h3,6,9-11,13,16H,4-5,7-8H2,1-2H3/b6-3+
InChIKeyZJWZAOMVPXRIPF-ZZXKWVIFSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.80
LogP ≤ 55.50
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

1-chloro-3-cyclopropyl-5-methylbenzene
CID 90222242
2-(3-chloro-5-methylphenyl)piperidine
CID 84781097
cis-(1R,2R)-2-(4-hydroxy-3,5-dimethylphenyl)cyclohexane-1-carbaldehyde
CID 10376652
2-(3,5-dimethylphenyl)cyclopentan-1-ol
CID 2758611
1-chloro-3-cyclobut-2-yn-1-yl-5-methylbenzene
CID 175840647
1-(2-bromocyclohexyl)-3-fluoro-5-methylbenzene
CID 79705445
3-methyl-5-[(1S,2R)-2-methylcyclohexyl]aniline
CID 125449769
N-[(3-chloro-5-methylphenyl)-cyclohexylmethyl]ethanamine
CID 114980853
N-[(3-chloro-5-methylphenyl)methyl]cyclobutanamine
CID 130727776
(R)-(3-chloro-5-methylphenyl)-cyclopropylmethanamine
CID 55278008
trans-(1R,2S)-2-(3-fluoro-5-methylphenyl)cyclopentan-1-ol
CID 124512088
cis-(1R,2R)-2-(3-fluoro-5-methylphenyl)cyclopentan-1-amine
CID 142068530

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methyl-5-[2-[(E)-prop-1-enyl]cyclohexyl]benzene?
The IUPAC name of 1-chloro-3-methyl-5-[2-[(E)-prop-1-enyl]cyclohexyl]benzene (CID 167021276) is 1-chloro-3-methyl-5-[2-[(E)-prop-1-enyl]cyclohexyl]benzene.
What is the SMILES notation for 1-chloro-3-methyl-5-[2-[(E)-prop-1-enyl]cyclohexyl]benzene?
The canonical SMILES for 1-chloro-3-methyl-5-[2-[(E)-prop-1-enyl]cyclohexyl]benzene is C/C=C/C1CCCCC1c1cc(C)cc(Cl)c1.
What is the InChIKey of 1-chloro-3-methyl-5-[2-[(E)-prop-1-enyl]cyclohexyl]benzene?
The InChIKey is ZJWZAOMVPXRIPF-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H21Cl/c1-3-6-13-7-4-5-8-16(13)14-9-12(2)10-15(17)11-14/h3,6,9-11,13,16H,4-5,7-8H2,1-2H3/b6-3+.
What are the key properties of 1-chloro-3-methyl-5-[2-[(E)-prop-1-enyl]cyclohexyl]benzene?
1-chloro-3-methyl-5-[2-[(E)-prop-1-enyl]cyclohexyl]benzene has a molecular weight of 248.80 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-5-[2-[(E)-prop-1-enyl]cyclohexyl]benzene is sourced from PubChem (CID 167021276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).