oxan-2-yl 5-methylhex-5-enoate

C12H20O3 — CID 23554131

IUPACoxan-2-yl 5-methylhex-5-enoate
SMILESC=C(C)CCCC(=O)OC1CCCCO1
InChIInChI=1S/C12H20O3/c1-10(2)6-5-7-11(13)15-12-8-3-4-9-14-12/h12H,1,3-9H2,2H3
InChIKeyAEEGIDRWDVYSNJ-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.80
Rot. Bonds5

About oxan-2-yl 5-methylhex-5-enoate

oxan-2-yl 5-methylhex-5-enoate (PubChem CID 23554131) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is oxan-2-yl 5-methylhex-5-enoate.

Molecular Properties

Compound Nameoxan-2-yl 5-methylhex-5-enoate
PubChem CID23554131
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameoxan-2-yl 5-methylhex-5-enoate
SMILESC=C(C)CCCC(=O)OC1CCCCO1
InChIInChI=1S/C12H20O3/c1-10(2)6-5-7-11(13)15-12-8-3-4-9-14-12/h12H,1,3-9H2,2H3
InChIKeyAEEGIDRWDVYSNJ-UHFFFAOYSA-N
XLogP2.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 5-methylhex-5-enoate?
The IUPAC name of oxan-2-yl 5-methylhex-5-enoate (CID 23554131) is oxan-2-yl 5-methylhex-5-enoate.
What is the SMILES notation for oxan-2-yl 5-methylhex-5-enoate?
The canonical SMILES for oxan-2-yl 5-methylhex-5-enoate is C=C(C)CCCC(=O)OC1CCCCO1.
What is the InChIKey of oxan-2-yl 5-methylhex-5-enoate?
The InChIKey is AEEGIDRWDVYSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-10(2)6-5-7-11(13)15-12-8-3-4-9-14-12/h12H,1,3-9H2,2H3.
What are the key properties of oxan-2-yl 5-methylhex-5-enoate?
oxan-2-yl 5-methylhex-5-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 5-methylhex-5-enoate is sourced from PubChem (CID 23554131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).