7-O-(2-hydroxyethyl) 1-O-methyl (E)-2,5-dimethylhept-3-enedioate

C12H20O5 — CID 14690090

IUPAC7-O-(2-hydroxyethyl) 1-O-methyl (E)-2,5-dimethylhept-3-enedioate
SMILESCOC(=O)C(C)/C=C/C(C)CC(=O)OCCO
InChIInChI=1S/C12H20O5/c1-9(8-11(14)17-7-6-13)4-5-10(2)12(15)16-3/h4-5,9-10,13H,6-8H2,1-3H3/b5-4+
InChIKeyGPBZPIVDEIHVGK-SNAWJCMRSA-N
MW244.29 g/mol
LogP0.91
Rot. Bonds7

About 7-O-(2-hydroxyethyl) 1-O-methyl (E)-2,5-dimethylhept-3-enedioate

7-O-(2-hydroxyethyl) 1-O-methyl (E)-2,5-dimethylhept-3-enedioate (PubChem CID 14690090) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 7-O-(2-hydroxyethyl) 1-O-methyl (E)-2,5-dimethylhept-3-enedioate.

Molecular Properties

Compound Name7-O-(2-hydroxyethyl) 1-O-methyl (E)-2,5-dimethylhept-3-enedioate
PubChem CID14690090
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name7-O-(2-hydroxyethyl) 1-O-methyl (E)-2,5-dimethylhept-3-enedioate
SMILESCOC(=O)C(C)/C=C/C(C)CC(=O)OCCO
InChIInChI=1S/C12H20O5/c1-9(8-11(14)17-7-6-13)4-5-10(2)12(15)16-3/h4-5,9-10,13H,6-8H2,1-3H3/b5-4+
InChIKeyGPBZPIVDEIHVGK-SNAWJCMRSA-N
XLogP0.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-O-(2-hydroxyethyl) 1-O-methyl (E)-2,5-dimethylhept-3-enedioate?
The IUPAC name of 7-O-(2-hydroxyethyl) 1-O-methyl (E)-2,5-dimethylhept-3-enedioate (CID 14690090) is 7-O-(2-hydroxyethyl) 1-O-methyl (E)-2,5-dimethylhept-3-enedioate.
What is the SMILES notation for 7-O-(2-hydroxyethyl) 1-O-methyl (E)-2,5-dimethylhept-3-enedioate?
The canonical SMILES for 7-O-(2-hydroxyethyl) 1-O-methyl (E)-2,5-dimethylhept-3-enedioate is COC(=O)C(C)/C=C/C(C)CC(=O)OCCO.
What is the InChIKey of 7-O-(2-hydroxyethyl) 1-O-methyl (E)-2,5-dimethylhept-3-enedioate?
The InChIKey is GPBZPIVDEIHVGK-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H20O5/c1-9(8-11(14)17-7-6-13)4-5-10(2)12(15)16-3/h4-5,9-10,13H,6-8H2,1-3H3/b5-4+.
What are the key properties of 7-O-(2-hydroxyethyl) 1-O-methyl (E)-2,5-dimethylhept-3-enedioate?
7-O-(2-hydroxyethyl) 1-O-methyl (E)-2,5-dimethylhept-3-enedioate has a molecular weight of 244.29 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-(2-hydroxyethyl) 1-O-methyl (E)-2,5-dimethylhept-3-enedioate is sourced from PubChem (CID 14690090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).