ethyl (2Z)-2-benzylidene-3-hydroxyhexanoate

C15H20O3 — CID 10422125

IUPACethyl (2Z)-2-benzylidene-3-hydroxyhexanoate
SMILESCCCC(O)/C(=C/c1ccccc1)C(=O)OCC
InChIInChI=1S/C15H20O3/c1-3-8-14(16)13(15(17)18-4-2)11-12-9-6-5-7-10-12/h5-7,9-11,14,16H,3-4,8H2,1-2H3/b13-11-
InChIKeyYELWIHWYZYGKFD-QBFSEMIESA-N
MW248.32 g/mol
LogP2.79
Rot. Bonds6

About ethyl (2Z)-2-benzylidene-3-hydroxyhexanoate

ethyl (2Z)-2-benzylidene-3-hydroxyhexanoate (PubChem CID 10422125) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is ethyl (2Z)-2-benzylidene-3-hydroxyhexanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-benzylidene-3-hydroxyhexanoate
PubChem CID10422125
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nameethyl (2Z)-2-benzylidene-3-hydroxyhexanoate
SMILESCCCC(O)/C(=C/c1ccccc1)C(=O)OCC
InChIInChI=1S/C15H20O3/c1-3-8-14(16)13(15(17)18-4-2)11-12-9-6-5-7-10-12/h5-7,9-11,14,16H,3-4,8H2,1-2H3/b13-11-
InChIKeyYELWIHWYZYGKFD-QBFSEMIESA-N
XLogP2.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.79
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-benzylidene-3-hydroxyhexanoate?
The IUPAC name of ethyl (2Z)-2-benzylidene-3-hydroxyhexanoate (CID 10422125) is ethyl (2Z)-2-benzylidene-3-hydroxyhexanoate.
What is the SMILES notation for ethyl (2Z)-2-benzylidene-3-hydroxyhexanoate?
The canonical SMILES for ethyl (2Z)-2-benzylidene-3-hydroxyhexanoate is CCCC(O)/C(=C/c1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (2Z)-2-benzylidene-3-hydroxyhexanoate?
The InChIKey is YELWIHWYZYGKFD-QBFSEMIESA-N. The full InChI is InChI=1S/C15H20O3/c1-3-8-14(16)13(15(17)18-4-2)11-12-9-6-5-7-10-12/h5-7,9-11,14,16H,3-4,8H2,1-2H3/b13-11-.
What are the key properties of ethyl (2Z)-2-benzylidene-3-hydroxyhexanoate?
ethyl (2Z)-2-benzylidene-3-hydroxyhexanoate has a molecular weight of 248.32 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-benzylidene-3-hydroxyhexanoate is sourced from PubChem (CID 10422125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).