oxan-2-yl hept-6-enoate

C12H20O3 — CID 23180283

IUPACoxan-2-yl hept-6-enoate
SMILESC=CCCCCC(=O)OC1CCCCO1
InChIInChI=1S/C12H20O3/c1-2-3-4-5-8-11(13)15-12-9-6-7-10-14-12/h2,12H,1,3-10H2
InChIKeyLYDYGIDFXZQDHJ-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.80
Rot. Bonds6

About oxan-2-yl hept-6-enoate

oxan-2-yl hept-6-enoate (PubChem CID 23180283) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is oxan-2-yl hept-6-enoate.

Molecular Properties

Compound Nameoxan-2-yl hept-6-enoate
PubChem CID23180283
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameoxan-2-yl hept-6-enoate
SMILESC=CCCCCC(=O)OC1CCCCO1
InChIInChI=1S/C12H20O3/c1-2-3-4-5-8-11(13)15-12-9-6-7-10-14-12/h2,12H,1,3-10H2
InChIKeyLYDYGIDFXZQDHJ-UHFFFAOYSA-N
XLogP2.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxan-2-yl hept-6-enoate?
The IUPAC name of oxan-2-yl hept-6-enoate (CID 23180283) is oxan-2-yl hept-6-enoate.
What is the SMILES notation for oxan-2-yl hept-6-enoate?
The canonical SMILES for oxan-2-yl hept-6-enoate is C=CCCCCC(=O)OC1CCCCO1.
What is the InChIKey of oxan-2-yl hept-6-enoate?
The InChIKey is LYDYGIDFXZQDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-2-3-4-5-8-11(13)15-12-9-6-7-10-14-12/h2,12H,1,3-10H2.
What are the key properties of oxan-2-yl hept-6-enoate?
oxan-2-yl hept-6-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl hept-6-enoate is sourced from PubChem (CID 23180283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).