1-(3-chloro-4-methylphenyl)-1-cyclohex-2-en-1-yloxypropan-2-one

C16H19ClO2 — CID 142109366

IUPAC1-(3-chloro-4-methylphenyl)-1-cyclohex-2-en-1-yloxypropan-2-one
SMILESCC(=O)C(OC1C=CCCC1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C16H19ClO2/c1-11-8-9-13(10-15(11)17)16(12(2)18)19-14-6-4-3-5-7-14/h4,6,8-10,14,16H,3,5,7H2,1-2H3
InChIKeyUESSDYXOAPXYIJ-UHFFFAOYSA-N
MW278.78 g/mol
LogP4.40
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-1-cyclohex-2-en-1-yloxypropan-2-one

1-(3-chloro-4-methylphenyl)-1-cyclohex-2-en-1-yloxypropan-2-one (PubChem CID 142109366) has the molecular formula C16H19ClO2 and a molecular weight of 278.78 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-1-cyclohex-2-en-1-yloxypropan-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-1-cyclohex-2-en-1-yloxypropan-2-one
PubChem CID142109366
Molecular FormulaC16H19ClO2
Molecular Weight278.78 g/mol
Exact Mass278.11
IUPAC Name1-(3-chloro-4-methylphenyl)-1-cyclohex-2-en-1-yloxypropan-2-one
SMILESCC(=O)C(OC1C=CCCC1)c1ccc(C)c(Cl)c1
InChIInChI=1S/C16H19ClO2/c1-11-8-9-13(10-15(11)17)16(12(2)18)19-14-6-4-3-5-7-14/h4,6,8-10,14,16H,3,5,7H2,1-2H3
InChIKeyUESSDYXOAPXYIJ-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-4-methylphenyl)-2-methoxyacetic acid
CID 106819374
2-chloro-5-cyclohex-2-en-1-yloxybenzoic acid
CID 106500787
[1-(3-chloro-4-methylphenyl)-2-cyclobutylethyl]hydrazine
CID 105310083
1-(3-chloro-4-methylphenyl)-2-cyclopropyl-2-methoxyethanol
CID 107560146
1-cyclohex-2-en-1-yloxyethanol
CID 143838832
2-(3-chloro-4-methylphenyl)-2-sulfanylacetic acid
CID 172693927
(S)-(3-chloro-4-methylphenyl)-cyclobutylmethanamine;hydrochloride
CID 171224005
2-(3-chloro-4-methylphenyl)-2-(cyclopentylamino)acetic acid
CID 106817713
1-(3-chloro-4-methylphenyl)-2-cycloheptylethanol
CID 107562179
cyclohex-2-en-1-yl acetate;methane
CID 159882311
4-chloro-2-cyclohex-2-en-1-yloxybenzoic acid
CID 114619545
3-(3-chloro-4-methylphenyl)-3-cyclopropylpropanoic acid
CID 83824648

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-1-cyclohex-2-en-1-yloxypropan-2-one?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-1-cyclohex-2-en-1-yloxypropan-2-one (CID 142109366) is 1-(3-chloro-4-methylphenyl)-1-cyclohex-2-en-1-yloxypropan-2-one.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-1-cyclohex-2-en-1-yloxypropan-2-one?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-1-cyclohex-2-en-1-yloxypropan-2-one is CC(=O)C(OC1C=CCCC1)c1ccc(C)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-1-cyclohex-2-en-1-yloxypropan-2-one?
The InChIKey is UESSDYXOAPXYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO2/c1-11-8-9-13(10-15(11)17)16(12(2)18)19-14-6-4-3-5-7-14/h4,6,8-10,14,16H,3,5,7H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-1-cyclohex-2-en-1-yloxypropan-2-one?
1-(3-chloro-4-methylphenyl)-1-cyclohex-2-en-1-yloxypropan-2-one has a molecular weight of 278.78 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-1-cyclohex-2-en-1-yloxypropan-2-one is sourced from PubChem (CID 142109366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).