methyl (E)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-9,9-dimethoxynon-3-enoate

C20H36O7 — CID 134835924

IUPACmethyl (E)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-9,9-dimethoxynon-3-enoate
SMILESCOC(=O)C(/C=C/CCCCC(OC)OC)C(O)[C@H](C)OC1CCCCO1
InChIInChI=1S/C20H36O7/c1-15(27-18-13-9-10-14-26-18)19(21)16(20(22)25-4)11-7-5-6-8-12-17(23-2)24-3/h7,11,15-19,21H,5-6,8-10,12-14H2,1-4H3/b11-7+/t15-,16?,18?,19?/m0/s1
InChIKeyXGWJNZJMMQKDLZ-XAHYOLLTSA-N
MW388.50 g/mol
LogP2.80
Rot. Bonds13

About methyl (E)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-9,9-dimethoxynon-3-enoate

methyl (E)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-9,9-dimethoxynon-3-enoate (PubChem CID 134835924) has the molecular formula C20H36O7 and a molecular weight of 388.50 g/mol. Its IUPAC name is methyl (E)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-9,9-dimethoxynon-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-9,9-dimethoxynon-3-enoate
PubChem CID134835924
Molecular FormulaC20H36O7
Molecular Weight388.50 g/mol
Exact Mass388.25
IUPAC Namemethyl (E)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-9,9-dimethoxynon-3-enoate
SMILESCOC(=O)C(/C=C/CCCCC(OC)OC)C(O)[C@H](C)OC1CCCCO1
InChIInChI=1S/C20H36O7/c1-15(27-18-13-9-10-14-26-18)19(21)16(20(22)25-4)11-7-5-6-8-12-17(23-2)24-3/h7,11,15-19,21H,5-6,8-10,12-14H2,1-4H3/b11-7+/t15-,16?,18?,19?/m0/s1
InChIKeyXGWJNZJMMQKDLZ-XAHYOLLTSA-N
XLogP2.80
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (E)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-9,9-dimethoxynon-3-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)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-9,9-dimethoxynon-3-enoate?
The IUPAC name of methyl (E)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-9,9-dimethoxynon-3-enoate (CID 134835924) is methyl (E)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-9,9-dimethoxynon-3-enoate.
What is the SMILES notation for methyl (E)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-9,9-dimethoxynon-3-enoate?
The canonical SMILES for methyl (E)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-9,9-dimethoxynon-3-enoate is COC(=O)C(/C=C/CCCCC(OC)OC)C(O)[C@H](C)OC1CCCCO1.
What is the InChIKey of methyl (E)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-9,9-dimethoxynon-3-enoate?
The InChIKey is XGWJNZJMMQKDLZ-XAHYOLLTSA-N. The full InChI is InChI=1S/C20H36O7/c1-15(27-18-13-9-10-14-26-18)19(21)16(20(22)25-4)11-7-5-6-8-12-17(23-2)24-3/h7,11,15-19,21H,5-6,8-10,12-14H2,1-4H3/b11-7+/t15-,16?,18?,19?/m0/s1.
What are the key properties of methyl (E)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-9,9-dimethoxynon-3-enoate?
methyl (E)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-9,9-dimethoxynon-3-enoate has a molecular weight of 388.50 g/mol, XLogP of 2.80, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(2S)-1-hydroxy-2-(oxan-2-yloxy)propyl]-9,9-dimethoxynon-3-enoate is sourced from PubChem (CID 134835924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).