methyl (E,4R)-5-methyl-4-(phenylmethoxymethoxy)hex-2-enoate

C16H22O4 — CID 11265907

IUPACmethyl (E,4R)-5-methyl-4-(phenylmethoxymethoxy)hex-2-enoate
SMILESCOC(=O)/C=C/[C@H](OCOCc1ccccc1)C(C)C
InChIInChI=1S/C16H22O4/c1-13(2)15(9-10-16(17)18-3)20-12-19-11-14-7-5-4-6-8-14/h4-10,13,15H,11-12H2,1-3H3/b10-9+/t15-/m0/s1
InChIKeyWUNUNKHUOMWUAS-FEAKQIBJSA-N
MW278.35 g/mol
LogP2.93
Rot. Bonds8

About methyl (E,4R)-5-methyl-4-(phenylmethoxymethoxy)hex-2-enoate

methyl (E,4R)-5-methyl-4-(phenylmethoxymethoxy)hex-2-enoate (PubChem CID 11265907) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl (E,4R)-5-methyl-4-(phenylmethoxymethoxy)hex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R)-5-methyl-4-(phenylmethoxymethoxy)hex-2-enoate
PubChem CID11265907
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl (E,4R)-5-methyl-4-(phenylmethoxymethoxy)hex-2-enoate
SMILESCOC(=O)/C=C/[C@H](OCOCc1ccccc1)C(C)C
InChIInChI=1S/C16H22O4/c1-13(2)15(9-10-16(17)18-3)20-12-19-11-14-7-5-4-6-8-14/h4-10,13,15H,11-12H2,1-3H3/b10-9+/t15-/m0/s1
InChIKeyWUNUNKHUOMWUAS-FEAKQIBJSA-N
XLogP2.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E,4R)-5-methyl-4-(phenylmethoxymethoxy)hex-2-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,4R)-5-methyl-4-(phenylmethoxymethoxy)hex-2-enoate?
The IUPAC name of methyl (E,4R)-5-methyl-4-(phenylmethoxymethoxy)hex-2-enoate (CID 11265907) is methyl (E,4R)-5-methyl-4-(phenylmethoxymethoxy)hex-2-enoate.
What is the SMILES notation for methyl (E,4R)-5-methyl-4-(phenylmethoxymethoxy)hex-2-enoate?
The canonical SMILES for methyl (E,4R)-5-methyl-4-(phenylmethoxymethoxy)hex-2-enoate is COC(=O)/C=C/[C@H](OCOCc1ccccc1)C(C)C.
What is the InChIKey of methyl (E,4R)-5-methyl-4-(phenylmethoxymethoxy)hex-2-enoate?
The InChIKey is WUNUNKHUOMWUAS-FEAKQIBJSA-N. The full InChI is InChI=1S/C16H22O4/c1-13(2)15(9-10-16(17)18-3)20-12-19-11-14-7-5-4-6-8-14/h4-10,13,15H,11-12H2,1-3H3/b10-9+/t15-/m0/s1.
What are the key properties of methyl (E,4R)-5-methyl-4-(phenylmethoxymethoxy)hex-2-enoate?
methyl (E,4R)-5-methyl-4-(phenylmethoxymethoxy)hex-2-enoate has a molecular weight of 278.35 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R)-5-methyl-4-(phenylmethoxymethoxy)hex-2-enoate is sourced from PubChem (CID 11265907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).