methyl (E,2E,3S)-2-(methoxymethylidene)-3-methyl-4-oxo-6-phenylhex-5-enoate

C16H18O4 — CID 6476005

IUPACmethyl (E,2E,3S)-2-(methoxymethylidene)-3-methyl-4-oxo-6-phenylhex-5-enoate
SMILESCO/C=C(/C(=O)OC)[C@H](C)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H18O4/c1-12(14(11-19-2)16(18)20-3)15(17)10-9-13-7-5-4-6-8-13/h4-12H,1-3H3/b10-9+,14-11+/t12-/m0/s1
InChIKeyPUMAFCMPTDKDTP-XRNFIJDDSA-N
MW274.32 g/mol
LogP2.61
Rot. Bonds6

About methyl (E,2E,3S)-2-(methoxymethylidene)-3-methyl-4-oxo-6-phenylhex-5-enoate

methyl (E,2E,3S)-2-(methoxymethylidene)-3-methyl-4-oxo-6-phenylhex-5-enoate (PubChem CID 6476005) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl (E,2E,3S)-2-(methoxymethylidene)-3-methyl-4-oxo-6-phenylhex-5-enoate.

Molecular Properties

Compound Namemethyl (E,2E,3S)-2-(methoxymethylidene)-3-methyl-4-oxo-6-phenylhex-5-enoate
PubChem CID6476005
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Namemethyl (E,2E,3S)-2-(methoxymethylidene)-3-methyl-4-oxo-6-phenylhex-5-enoate
SMILESCO/C=C(/C(=O)OC)[C@H](C)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H18O4/c1-12(14(11-19-2)16(18)20-3)15(17)10-9-13-7-5-4-6-8-13/h4-12H,1-3H3/b10-9+,14-11+/t12-/m0/s1
InChIKeyPUMAFCMPTDKDTP-XRNFIJDDSA-N
XLogP2.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E,2E,3S)-2-(methoxymethylidene)-3-methyl-4-oxo-6-phenylhex-5-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E,2E,3S)-2-(methoxymethylidene)-3-methyl-4-oxo-6-phenylhex-5-enoate?
The IUPAC name of methyl (E,2E,3S)-2-(methoxymethylidene)-3-methyl-4-oxo-6-phenylhex-5-enoate (CID 6476005) is methyl (E,2E,3S)-2-(methoxymethylidene)-3-methyl-4-oxo-6-phenylhex-5-enoate.
What is the SMILES notation for methyl (E,2E,3S)-2-(methoxymethylidene)-3-methyl-4-oxo-6-phenylhex-5-enoate?
The canonical SMILES for methyl (E,2E,3S)-2-(methoxymethylidene)-3-methyl-4-oxo-6-phenylhex-5-enoate is CO/C=C(/C(=O)OC)[C@H](C)C(=O)/C=C/c1ccccc1.
What is the InChIKey of methyl (E,2E,3S)-2-(methoxymethylidene)-3-methyl-4-oxo-6-phenylhex-5-enoate?
The InChIKey is PUMAFCMPTDKDTP-XRNFIJDDSA-N. The full InChI is InChI=1S/C16H18O4/c1-12(14(11-19-2)16(18)20-3)15(17)10-9-13-7-5-4-6-8-13/h4-12H,1-3H3/b10-9+,14-11+/t12-/m0/s1.
What are the key properties of methyl (E,2E,3S)-2-(methoxymethylidene)-3-methyl-4-oxo-6-phenylhex-5-enoate?
methyl (E,2E,3S)-2-(methoxymethylidene)-3-methyl-4-oxo-6-phenylhex-5-enoate has a molecular weight of 274.32 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2E,3S)-2-(methoxymethylidene)-3-methyl-4-oxo-6-phenylhex-5-enoate is sourced from PubChem (CID 6476005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).