ethyl (Z,5R)-5-hydroxy-5-(4-methylphenyl)hex-2-enoate

C15H20O3 — CID 134979599

IUPACethyl (Z,5R)-5-hydroxy-5-(4-methylphenyl)hex-2-enoate
SMILESCCOC(=O)/C=C\C[C@@](C)(O)c1ccc(C)cc1
InChIInChI=1S/C15H20O3/c1-4-18-14(16)6-5-11-15(3,17)13-9-7-12(2)8-10-13/h5-10,17H,4,11H2,1-3H3/b6-5-/t15-/m1/s1
InChIKeyKRPIUCDRZJRMRU-IYKSTZQJSA-N
MW248.32 g/mol
LogP2.71
Rot. Bonds5

About ethyl (Z,5R)-5-hydroxy-5-(4-methylphenyl)hex-2-enoate

ethyl (Z,5R)-5-hydroxy-5-(4-methylphenyl)hex-2-enoate (PubChem CID 134979599) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is ethyl (Z,5R)-5-hydroxy-5-(4-methylphenyl)hex-2-enoate.

Molecular Properties

Compound Nameethyl (Z,5R)-5-hydroxy-5-(4-methylphenyl)hex-2-enoate
PubChem CID134979599
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nameethyl (Z,5R)-5-hydroxy-5-(4-methylphenyl)hex-2-enoate
SMILESCCOC(=O)/C=C\C[C@@](C)(O)c1ccc(C)cc1
InChIInChI=1S/C15H20O3/c1-4-18-14(16)6-5-11-15(3,17)13-9-7-12(2)8-10-13/h5-10,17H,4,11H2,1-3H3/b6-5-/t15-/m1/s1
InChIKeyKRPIUCDRZJRMRU-IYKSTZQJSA-N
XLogP2.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z,5R)-5-hydroxy-5-(4-methylphenyl)hex-2-enoate?
The IUPAC name of ethyl (Z,5R)-5-hydroxy-5-(4-methylphenyl)hex-2-enoate (CID 134979599) is ethyl (Z,5R)-5-hydroxy-5-(4-methylphenyl)hex-2-enoate.
What is the SMILES notation for ethyl (Z,5R)-5-hydroxy-5-(4-methylphenyl)hex-2-enoate?
The canonical SMILES for ethyl (Z,5R)-5-hydroxy-5-(4-methylphenyl)hex-2-enoate is CCOC(=O)/C=C\C[C@@](C)(O)c1ccc(C)cc1.
What is the InChIKey of ethyl (Z,5R)-5-hydroxy-5-(4-methylphenyl)hex-2-enoate?
The InChIKey is KRPIUCDRZJRMRU-IYKSTZQJSA-N. The full InChI is InChI=1S/C15H20O3/c1-4-18-14(16)6-5-11-15(3,17)13-9-7-12(2)8-10-13/h5-10,17H,4,11H2,1-3H3/b6-5-/t15-/m1/s1.
What are the key properties of ethyl (Z,5R)-5-hydroxy-5-(4-methylphenyl)hex-2-enoate?
ethyl (Z,5R)-5-hydroxy-5-(4-methylphenyl)hex-2-enoate has a molecular weight of 248.32 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,5R)-5-hydroxy-5-(4-methylphenyl)hex-2-enoate is sourced from PubChem (CID 134979599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).