methyl 3-(4-cyclohexylphenyl)prop-2-ynoate

C16H18O2 — CID 176935243

IUPACmethyl 3-(4-cyclohexylphenyl)prop-2-ynoate
SMILESCOC(=O)C#Cc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C16H18O2/c1-18-16(17)12-9-13-7-10-15(11-8-13)14-5-3-2-4-6-14/h7-8,10-11,14H,2-6H2,1H3
InChIKeyLFFFLJDZHYYQNB-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.26
Rot. Bonds1

About methyl 3-(4-cyclohexylphenyl)prop-2-ynoate

methyl 3-(4-cyclohexylphenyl)prop-2-ynoate (PubChem CID 176935243) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl 3-(4-cyclohexylphenyl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(4-cyclohexylphenyl)prop-2-ynoate
PubChem CID176935243
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Namemethyl 3-(4-cyclohexylphenyl)prop-2-ynoate
SMILESCOC(=O)C#Cc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C16H18O2/c1-18-16(17)12-9-13-7-10-15(11-8-13)14-5-3-2-4-6-14/h7-8,10-11,14H,2-6H2,1H3
InChIKeyLFFFLJDZHYYQNB-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate
CID 67375575
CID 89411832
CID 89411832
methyl 2-(4-cycloheptylphenyl)acetate
CID 54417181
phenyl 4-[2-(4-cyclohexylphenyl)ethynyl]benzoate
CID 20724451
1-(4-cycloheptylphenyl)propan-1-one
CID 174630933
1-(4-cyclohexylphenyl)-2-methylsulfanylethanone
CID 71165542
1-(4-cyclohexylphenyl)-2-(methylamino)ethanone
CID 82082215
1-cyclohexyl-4-methylbenzene;methoxymethane
CID 143168317
methyl 4-[(4-cyclohexylphenoxy)methyl]benzoate
CID 925837
methyl 4-cycloheptyl-2-methylbenzoate
CID 135331828
4-cyclohexyl-N'-methylbenzohydrazide
CID 116846851
(4-cyanophenyl) 4-cyclohexylbenzoate
CID 139383045

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-cyclohexylphenyl)prop-2-ynoate?
The IUPAC name of methyl 3-(4-cyclohexylphenyl)prop-2-ynoate (CID 176935243) is methyl 3-(4-cyclohexylphenyl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(4-cyclohexylphenyl)prop-2-ynoate?
The canonical SMILES for methyl 3-(4-cyclohexylphenyl)prop-2-ynoate is COC(=O)C#Cc1ccc(C2CCCCC2)cc1.
What is the InChIKey of methyl 3-(4-cyclohexylphenyl)prop-2-ynoate?
The InChIKey is LFFFLJDZHYYQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-18-16(17)12-9-13-7-10-15(11-8-13)14-5-3-2-4-6-14/h7-8,10-11,14H,2-6H2,1H3.
What are the key properties of methyl 3-(4-cyclohexylphenyl)prop-2-ynoate?
methyl 3-(4-cyclohexylphenyl)prop-2-ynoate has a molecular weight of 242.32 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-cyclohexylphenyl)prop-2-ynoate is sourced from PubChem (CID 176935243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).