oxan-2-yl 5-oxohept-6-enoate

C12H18O4 — CID 23554132

IUPACoxan-2-yl 5-oxohept-6-enoate
SMILESC=CC(=O)CCCC(=O)OC1CCCCO1
InChIInChI=1S/C12H18O4/c1-2-10(13)6-5-7-11(14)16-12-8-3-4-9-15-12/h2,12H,1,3-9H2
InChIKeyYRWPWDCRCVMLAO-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.98
Rot. Bonds6

About oxan-2-yl 5-oxohept-6-enoate

oxan-2-yl 5-oxohept-6-enoate (PubChem CID 23554132) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is oxan-2-yl 5-oxohept-6-enoate.

Molecular Properties

Compound Nameoxan-2-yl 5-oxohept-6-enoate
PubChem CID23554132
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameoxan-2-yl 5-oxohept-6-enoate
SMILESC=CC(=O)CCCC(=O)OC1CCCCO1
InChIInChI=1S/C12H18O4/c1-2-10(13)6-5-7-11(14)16-12-8-3-4-9-15-12/h2,12H,1,3-9H2
InChIKeyYRWPWDCRCVMLAO-UHFFFAOYSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 5-oxohept-6-enoate?
The IUPAC name of oxan-2-yl 5-oxohept-6-enoate (CID 23554132) is oxan-2-yl 5-oxohept-6-enoate.
What is the SMILES notation for oxan-2-yl 5-oxohept-6-enoate?
The canonical SMILES for oxan-2-yl 5-oxohept-6-enoate is C=CC(=O)CCCC(=O)OC1CCCCO1.
What is the InChIKey of oxan-2-yl 5-oxohept-6-enoate?
The InChIKey is YRWPWDCRCVMLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-10(13)6-5-7-11(14)16-12-8-3-4-9-15-12/h2,12H,1,3-9H2.
What are the key properties of oxan-2-yl 5-oxohept-6-enoate?
oxan-2-yl 5-oxohept-6-enoate has a molecular weight of 226.27 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 5-oxohept-6-enoate is sourced from PubChem (CID 23554132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).