methyl (2E)-2-benzylidene-5-hydroxy-8-methyl-3-oxonon-8-enoate

C18H22O4 — CID 177418145

IUPACmethyl (2E)-2-benzylidene-5-hydroxy-8-methyl-3-oxonon-8-enoate
SMILESC=C(C)CCC(O)CC(=O)/C(=C\c1ccccc1)C(=O)OC
InChIInChI=1S/C18H22O4/c1-13(2)9-10-15(19)12-17(20)16(18(21)22-3)11-14-7-5-4-6-8-14/h4-8,11,15,19H,1,9-10,12H2,2-3H3/b16-11+
InChIKeyPLJYBHWQCQBNOY-LFIBNONCSA-N
MW302.37 g/mol
LogP2.92
Rot. Bonds8

About methyl (2E)-2-benzylidene-5-hydroxy-8-methyl-3-oxonon-8-enoate

methyl (2E)-2-benzylidene-5-hydroxy-8-methyl-3-oxonon-8-enoate (PubChem CID 177418145) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl (2E)-2-benzylidene-5-hydroxy-8-methyl-3-oxonon-8-enoate.

Molecular Properties

Compound Namemethyl (2E)-2-benzylidene-5-hydroxy-8-methyl-3-oxonon-8-enoate
PubChem CID177418145
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Namemethyl (2E)-2-benzylidene-5-hydroxy-8-methyl-3-oxonon-8-enoate
SMILESC=C(C)CCC(O)CC(=O)/C(=C\c1ccccc1)C(=O)OC
InChIInChI=1S/C18H22O4/c1-13(2)9-10-15(19)12-17(20)16(18(21)22-3)11-14-7-5-4-6-8-14/h4-8,11,15,19H,1,9-10,12H2,2-3H3/b16-11+
InChIKeyPLJYBHWQCQBNOY-LFIBNONCSA-N
XLogP2.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-benzylidene-5-hydroxy-8-methyl-3-oxonon-8-enoate?
The IUPAC name of methyl (2E)-2-benzylidene-5-hydroxy-8-methyl-3-oxonon-8-enoate (CID 177418145) is methyl (2E)-2-benzylidene-5-hydroxy-8-methyl-3-oxonon-8-enoate.
What is the SMILES notation for methyl (2E)-2-benzylidene-5-hydroxy-8-methyl-3-oxonon-8-enoate?
The canonical SMILES for methyl (2E)-2-benzylidene-5-hydroxy-8-methyl-3-oxonon-8-enoate is C=C(C)CCC(O)CC(=O)/C(=C\c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2E)-2-benzylidene-5-hydroxy-8-methyl-3-oxonon-8-enoate?
The InChIKey is PLJYBHWQCQBNOY-LFIBNONCSA-N. The full InChI is InChI=1S/C18H22O4/c1-13(2)9-10-15(19)12-17(20)16(18(21)22-3)11-14-7-5-4-6-8-14/h4-8,11,15,19H,1,9-10,12H2,2-3H3/b16-11+.
What are the key properties of methyl (2E)-2-benzylidene-5-hydroxy-8-methyl-3-oxonon-8-enoate?
methyl (2E)-2-benzylidene-5-hydroxy-8-methyl-3-oxonon-8-enoate has a molecular weight of 302.37 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-benzylidene-5-hydroxy-8-methyl-3-oxonon-8-enoate is sourced from PubChem (CID 177418145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).