ethyl (Z)-7-(4-hydroxy-3,5-dimethylphenyl)hept-2-enoate

C17H24O3 — CID 10356098

IUPACethyl (Z)-7-(4-hydroxy-3,5-dimethylphenyl)hept-2-enoate
SMILESCCOC(=O)/C=C\CCCCc1cc(C)c(O)c(C)c1
InChIInChI=1S/C17H24O3/c1-4-20-16(18)10-8-6-5-7-9-15-11-13(2)17(19)14(3)12-15/h8,10-12,19H,4-7,9H2,1-3H3/b10-8-
InChIKeyGDBCBGHGFFXUIR-NTMALXAHSA-N
MW276.38 g/mol
LogP3.84
Rot. Bonds7

About ethyl (Z)-7-(4-hydroxy-3,5-dimethylphenyl)hept-2-enoate

ethyl (Z)-7-(4-hydroxy-3,5-dimethylphenyl)hept-2-enoate (PubChem CID 10356098) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl (Z)-7-(4-hydroxy-3,5-dimethylphenyl)hept-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-7-(4-hydroxy-3,5-dimethylphenyl)hept-2-enoate
PubChem CID10356098
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Nameethyl (Z)-7-(4-hydroxy-3,5-dimethylphenyl)hept-2-enoate
SMILESCCOC(=O)/C=C\CCCCc1cc(C)c(O)c(C)c1
InChIInChI=1S/C17H24O3/c1-4-20-16(18)10-8-6-5-7-9-15-11-13(2)17(19)14(3)12-15/h8,10-12,19H,4-7,9H2,1-3H3/b10-8-
InChIKeyGDBCBGHGFFXUIR-NTMALXAHSA-N
XLogP3.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-7-(4-hydroxy-3,5-dimethylphenyl)hept-2-enoate?
The IUPAC name of ethyl (Z)-7-(4-hydroxy-3,5-dimethylphenyl)hept-2-enoate (CID 10356098) is ethyl (Z)-7-(4-hydroxy-3,5-dimethylphenyl)hept-2-enoate.
What is the SMILES notation for ethyl (Z)-7-(4-hydroxy-3,5-dimethylphenyl)hept-2-enoate?
The canonical SMILES for ethyl (Z)-7-(4-hydroxy-3,5-dimethylphenyl)hept-2-enoate is CCOC(=O)/C=C\CCCCc1cc(C)c(O)c(C)c1.
What is the InChIKey of ethyl (Z)-7-(4-hydroxy-3,5-dimethylphenyl)hept-2-enoate?
The InChIKey is GDBCBGHGFFXUIR-NTMALXAHSA-N. The full InChI is InChI=1S/C17H24O3/c1-4-20-16(18)10-8-6-5-7-9-15-11-13(2)17(19)14(3)12-15/h8,10-12,19H,4-7,9H2,1-3H3/b10-8-.
What are the key properties of ethyl (Z)-7-(4-hydroxy-3,5-dimethylphenyl)hept-2-enoate?
ethyl (Z)-7-(4-hydroxy-3,5-dimethylphenyl)hept-2-enoate has a molecular weight of 276.38 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-7-(4-hydroxy-3,5-dimethylphenyl)hept-2-enoate is sourced from PubChem (CID 10356098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).