dimethyl 2-[(E)-6-hydroxy-2-methylidene-6-phenylhex-4-enyl]propanedioate

C18H22O5 — CID 15473740

IUPACdimethyl 2-[(E)-6-hydroxy-2-methylidene-6-phenylhex-4-enyl]propanedioate
SMILESC=C(C/C=C/C(O)c1ccccc1)CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H22O5/c1-13(12-15(17(20)22-2)18(21)23-3)8-7-11-16(19)14-9-5-4-6-10-14/h4-7,9-11,15-16,19H,1,8,12H2,2-3H3/b11-7+
InChIKeyJSCZXFFRSDPJRV-YRNVUSSQSA-N
MW318.37 g/mol
LogP2.57
Rot. Bonds8

About dimethyl 2-[(E)-6-hydroxy-2-methylidene-6-phenylhex-4-enyl]propanedioate

dimethyl 2-[(E)-6-hydroxy-2-methylidene-6-phenylhex-4-enyl]propanedioate (PubChem CID 15473740) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is dimethyl 2-[(E)-6-hydroxy-2-methylidene-6-phenylhex-4-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-6-hydroxy-2-methylidene-6-phenylhex-4-enyl]propanedioate
PubChem CID15473740
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Namedimethyl 2-[(E)-6-hydroxy-2-methylidene-6-phenylhex-4-enyl]propanedioate
SMILESC=C(C/C=C/C(O)c1ccccc1)CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H22O5/c1-13(12-15(17(20)22-2)18(21)23-3)8-7-11-16(19)14-9-5-4-6-10-14/h4-7,9-11,15-16,19H,1,8,12H2,2-3H3/b11-7+
InChIKeyJSCZXFFRSDPJRV-YRNVUSSQSA-N
XLogP2.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl 2-[(E)-6-hydroxy-2-methylidene-6-phenylhex-4-enyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-[(E)-4-phenylpent-2-enyl]propanedioate
CID 122378801
4-hydroxy-2-methoxycarbonyl-4-phenylbutanoic acid
CID 103973363
tert-butyl [(Z,4R)-4-hydroxy-4-phenylbut-2-enyl] carbonate
CID 11369081
dimethyl 2-[2-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 10638838
methyl (Z)-6-hydroxy-2-(3-hydroxy-3-phenylpropanoyl)-5-methylhex-4-enoate
CID 53306824
dimethyl 2-[(E)-3-phenylpent-2-enyl]propanedioate
CID 142068589
(Z)-1,4-diphenylbut-2-ene-1,4-diol
CID 12815414
ethyl 5-phenylhex-3-enoate
CID 71407022
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
ethane;methyl 2-phenylbut-3-enoate
CID 177056138
dimethyl 2-[(E)-4-methoxy-1-phenylbut-2-enyl]propanedioate
CID 12030871
2-[(2-methoxy-2-oxo-1-phenylethyl)-methylamino]acetic acid
CID 82345029

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-6-hydroxy-2-methylidene-6-phenylhex-4-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-6-hydroxy-2-methylidene-6-phenylhex-4-enyl]propanedioate (CID 15473740) is dimethyl 2-[(E)-6-hydroxy-2-methylidene-6-phenylhex-4-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-6-hydroxy-2-methylidene-6-phenylhex-4-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-6-hydroxy-2-methylidene-6-phenylhex-4-enyl]propanedioate is C=C(C/C=C/C(O)c1ccccc1)CC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-6-hydroxy-2-methylidene-6-phenylhex-4-enyl]propanedioate?
The InChIKey is JSCZXFFRSDPJRV-YRNVUSSQSA-N. The full InChI is InChI=1S/C18H22O5/c1-13(12-15(17(20)22-2)18(21)23-3)8-7-11-16(19)14-9-5-4-6-10-14/h4-7,9-11,15-16,19H,1,8,12H2,2-3H3/b11-7+.
What are the key properties of dimethyl 2-[(E)-6-hydroxy-2-methylidene-6-phenylhex-4-enyl]propanedioate?
dimethyl 2-[(E)-6-hydroxy-2-methylidene-6-phenylhex-4-enyl]propanedioate has a molecular weight of 318.37 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-6-hydroxy-2-methylidene-6-phenylhex-4-enyl]propanedioate is sourced from PubChem (CID 15473740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).