diethyl 2-[1-(oxan-2-yloxy)hept-6-enyl]propanedioate

C19H32O6 — CID 54139247

IUPACdiethyl 2-[1-(oxan-2-yloxy)hept-6-enyl]propanedioate
SMILESC=CCCCCC(OC1CCCCO1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H32O6/c1-4-7-8-9-12-15(25-16-13-10-11-14-24-16)17(18(20)22-5-2)19(21)23-6-3/h4,15-17H,1,5-14H2,2-3H3
InChIKeyNZXTVXQBDOJDMN-UHFFFAOYSA-N
MW356.46 g/mol
LogP3.39
Rot. Bonds12

About diethyl 2-[1-(oxan-2-yloxy)hept-6-enyl]propanedioate

diethyl 2-[1-(oxan-2-yloxy)hept-6-enyl]propanedioate (PubChem CID 54139247) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is diethyl 2-[1-(oxan-2-yloxy)hept-6-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(oxan-2-yloxy)hept-6-enyl]propanedioate
PubChem CID54139247
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Namediethyl 2-[1-(oxan-2-yloxy)hept-6-enyl]propanedioate
SMILESC=CCCCCC(OC1CCCCO1)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H32O6/c1-4-7-8-9-12-15(25-16-13-10-11-14-24-16)17(18(20)22-5-2)19(21)23-6-3/h4,15-17H,1,5-14H2,2-3H3
InChIKeyNZXTVXQBDOJDMN-UHFFFAOYSA-N
XLogP3.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 diethyl 2-[1-(oxan-2-yloxy)hept-6-enyl]propanedioate?
The IUPAC name of diethyl 2-[1-(oxan-2-yloxy)hept-6-enyl]propanedioate (CID 54139247) is diethyl 2-[1-(oxan-2-yloxy)hept-6-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[1-(oxan-2-yloxy)hept-6-enyl]propanedioate?
The canonical SMILES for diethyl 2-[1-(oxan-2-yloxy)hept-6-enyl]propanedioate is C=CCCCCC(OC1CCCCO1)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[1-(oxan-2-yloxy)hept-6-enyl]propanedioate?
The InChIKey is NZXTVXQBDOJDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O6/c1-4-7-8-9-12-15(25-16-13-10-11-14-24-16)17(18(20)22-5-2)19(21)23-6-3/h4,15-17H,1,5-14H2,2-3H3.
What are the key properties of diethyl 2-[1-(oxan-2-yloxy)hept-6-enyl]propanedioate?
diethyl 2-[1-(oxan-2-yloxy)hept-6-enyl]propanedioate has a molecular weight of 356.46 g/mol, XLogP of 3.39, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(oxan-2-yloxy)hept-6-enyl]propanedioate is sourced from PubChem (CID 54139247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).