dimethyl 2-[(Z)-7-hydroxyhept-4-enyl]propanedioate

C12H20O5 — CID 135084199

IUPACdimethyl 2-[(Z)-7-hydroxyhept-4-enyl]propanedioate
SMILESCOC(=O)C(CCC/C=C\CCO)C(=O)OC
InChIInChI=1S/C12H20O5/c1-16-11(14)10(12(15)17-2)8-6-4-3-5-7-9-13/h3,5,10,13H,4,6-9H2,1-2H3/b5-3-
InChIKeyZKDMOAHRIGQOSA-HYXAFXHYSA-N
MW244.29 g/mol
LogP1.06
Rot. Bonds8

About dimethyl 2-[(Z)-7-hydroxyhept-4-enyl]propanedioate

dimethyl 2-[(Z)-7-hydroxyhept-4-enyl]propanedioate (PubChem CID 135084199) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is dimethyl 2-[(Z)-7-hydroxyhept-4-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(Z)-7-hydroxyhept-4-enyl]propanedioate
PubChem CID135084199
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namedimethyl 2-[(Z)-7-hydroxyhept-4-enyl]propanedioate
SMILESCOC(=O)C(CCC/C=C\CCO)C(=O)OC
InChIInChI=1S/C12H20O5/c1-16-11(14)10(12(15)17-2)8-6-4-3-5-7-9-13/h3,5,10,13H,4,6-9H2,1-2H3/b5-3-
InChIKeyZKDMOAHRIGQOSA-HYXAFXHYSA-N
XLogP1.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(Z)-7-hydroxyhept-4-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(Z)-7-hydroxyhept-4-enyl]propanedioate (CID 135084199) is dimethyl 2-[(Z)-7-hydroxyhept-4-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(Z)-7-hydroxyhept-4-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(Z)-7-hydroxyhept-4-enyl]propanedioate is COC(=O)C(CCC/C=C\CCO)C(=O)OC.
What is the InChIKey of dimethyl 2-[(Z)-7-hydroxyhept-4-enyl]propanedioate?
The InChIKey is ZKDMOAHRIGQOSA-HYXAFXHYSA-N. The full InChI is InChI=1S/C12H20O5/c1-16-11(14)10(12(15)17-2)8-6-4-3-5-7-9-13/h3,5,10,13H,4,6-9H2,1-2H3/b5-3-.
What are the key properties of dimethyl 2-[(Z)-7-hydroxyhept-4-enyl]propanedioate?
dimethyl 2-[(Z)-7-hydroxyhept-4-enyl]propanedioate has a molecular weight of 244.29 g/mol, XLogP of 1.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(Z)-7-hydroxyhept-4-enyl]propanedioate is sourced from PubChem (CID 135084199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).