methyl 5-cyano-2-hydroxy-5-(3-methylphenyl)cyclohexene-1-carboxylate

C16H17NO3 — CID 54723115

IUPACmethyl 5-cyano-2-hydroxy-5-(3-methylphenyl)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(O)CCC(C#N)(c2cccc(C)c2)C1
InChIInChI=1S/C16H17NO3/c1-11-4-3-5-12(8-11)16(10-17)7-6-14(18)13(9-16)15(19)20-2/h3-5,8,18H,6-7,9H2,1-2H3
InChIKeyHWGVLZZUDQCJDO-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.93
Rot. Bonds2

About methyl 5-cyano-2-hydroxy-5-(3-methylphenyl)cyclohexene-1-carboxylate

methyl 5-cyano-2-hydroxy-5-(3-methylphenyl)cyclohexene-1-carboxylate (PubChem CID 54723115) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 5-cyano-2-hydroxy-5-(3-methylphenyl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-2-hydroxy-5-(3-methylphenyl)cyclohexene-1-carboxylate
PubChem CID54723115
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl 5-cyano-2-hydroxy-5-(3-methylphenyl)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(O)CCC(C#N)(c2cccc(C)c2)C1
InChIInChI=1S/C16H17NO3/c1-11-4-3-5-12(8-11)16(10-17)7-6-14(18)13(9-16)15(19)20-2/h3-5,8,18H,6-7,9H2,1-2H3
InChIKeyHWGVLZZUDQCJDO-UHFFFAOYSA-N
XLogP2.93
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-2-hydroxy-5-(3-methylphenyl)cyclohexene-1-carboxylate?
The IUPAC name of methyl 5-cyano-2-hydroxy-5-(3-methylphenyl)cyclohexene-1-carboxylate (CID 54723115) is methyl 5-cyano-2-hydroxy-5-(3-methylphenyl)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 5-cyano-2-hydroxy-5-(3-methylphenyl)cyclohexene-1-carboxylate?
The canonical SMILES for methyl 5-cyano-2-hydroxy-5-(3-methylphenyl)cyclohexene-1-carboxylate is COC(=O)C1=C(O)CCC(C#N)(c2cccc(C)c2)C1.
What is the InChIKey of methyl 5-cyano-2-hydroxy-5-(3-methylphenyl)cyclohexene-1-carboxylate?
The InChIKey is HWGVLZZUDQCJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-4-3-5-12(8-11)16(10-17)7-6-14(18)13(9-16)15(19)20-2/h3-5,8,18H,6-7,9H2,1-2H3.
What are the key properties of methyl 5-cyano-2-hydroxy-5-(3-methylphenyl)cyclohexene-1-carboxylate?
methyl 5-cyano-2-hydroxy-5-(3-methylphenyl)cyclohexene-1-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-2-hydroxy-5-(3-methylphenyl)cyclohexene-1-carboxylate is sourced from PubChem (CID 54723115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).