oxan-2-yl (E)-5-methylhept-5-enoate

C13H22O3 — CID 23554130

IUPACoxan-2-yl (E)-5-methylhept-5-enoate
SMILESC/C=C(\C)CCCC(=O)OC1CCCCO1
InChIInChI=1S/C13H22O3/c1-3-11(2)7-6-8-12(14)16-13-9-4-5-10-15-13/h3,13H,4-10H2,1-2H3/b11-3+
InChIKeyIFZVVUAQWMHJNI-QDEBKDIKSA-N
MW226.32 g/mol
LogP3.19
Rot. Bonds5

About oxan-2-yl (E)-5-methylhept-5-enoate

oxan-2-yl (E)-5-methylhept-5-enoate (PubChem CID 23554130) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is oxan-2-yl (E)-5-methylhept-5-enoate.

Molecular Properties

Compound Nameoxan-2-yl (E)-5-methylhept-5-enoate
PubChem CID23554130
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameoxan-2-yl (E)-5-methylhept-5-enoate
SMILESC/C=C(\C)CCCC(=O)OC1CCCCO1
InChIInChI=1S/C13H22O3/c1-3-11(2)7-6-8-12(14)16-13-9-4-5-10-15-13/h3,13H,4-10H2,1-2H3/b11-3+
InChIKeyIFZVVUAQWMHJNI-QDEBKDIKSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 oxan-2-yl (E)-5-methylhept-5-enoate?
The IUPAC name of oxan-2-yl (E)-5-methylhept-5-enoate (CID 23554130) is oxan-2-yl (E)-5-methylhept-5-enoate.
What is the SMILES notation for oxan-2-yl (E)-5-methylhept-5-enoate?
The canonical SMILES for oxan-2-yl (E)-5-methylhept-5-enoate is C/C=C(\C)CCCC(=O)OC1CCCCO1.
What is the InChIKey of oxan-2-yl (E)-5-methylhept-5-enoate?
The InChIKey is IFZVVUAQWMHJNI-QDEBKDIKSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-11(2)7-6-8-12(14)16-13-9-4-5-10-15-13/h3,13H,4-10H2,1-2H3/b11-3+.
What are the key properties of oxan-2-yl (E)-5-methylhept-5-enoate?
oxan-2-yl (E)-5-methylhept-5-enoate has a molecular weight of 226.32 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl (E)-5-methylhept-5-enoate is sourced from PubChem (CID 23554130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).