2-(7-oxooxepan-2-yl)propan-2-yl prop-2-enoate

C12H18O4 — CID 20736048

IUPAC2-(7-oxooxepan-2-yl)propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(C)C1CCCCC(=O)O1
InChIInChI=1S/C12H18O4/c1-4-10(13)16-12(2,3)9-7-5-6-8-11(14)15-9/h4,9H,1,5-8H2,2-3H3
InChIKeyHBNMFYUVZRGQNS-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.98
Rot. Bonds3

About 2-(7-oxooxepan-2-yl)propan-2-yl prop-2-enoate

2-(7-oxooxepan-2-yl)propan-2-yl prop-2-enoate (PubChem CID 20736048) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-(7-oxooxepan-2-yl)propan-2-yl prop-2-enoate.

Molecular Properties

Compound Name2-(7-oxooxepan-2-yl)propan-2-yl prop-2-enoate
PubChem CID20736048
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-(7-oxooxepan-2-yl)propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(C)C1CCCCC(=O)O1
InChIInChI=1S/C12H18O4/c1-4-10(13)16-12(2,3)9-7-5-6-8-11(14)15-9/h4,9H,1,5-8H2,2-3H3
InChIKeyHBNMFYUVZRGQNS-UHFFFAOYSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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 2-(7-oxooxepan-2-yl)propan-2-yl prop-2-enoate?
The IUPAC name of 2-(7-oxooxepan-2-yl)propan-2-yl prop-2-enoate (CID 20736048) is 2-(7-oxooxepan-2-yl)propan-2-yl prop-2-enoate.
What is the SMILES notation for 2-(7-oxooxepan-2-yl)propan-2-yl prop-2-enoate?
The canonical SMILES for 2-(7-oxooxepan-2-yl)propan-2-yl prop-2-enoate is C=CC(=O)OC(C)(C)C1CCCCC(=O)O1.
What is the InChIKey of 2-(7-oxooxepan-2-yl)propan-2-yl prop-2-enoate?
The InChIKey is HBNMFYUVZRGQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-10(13)16-12(2,3)9-7-5-6-8-11(14)15-9/h4,9H,1,5-8H2,2-3H3.
What are the key properties of 2-(7-oxooxepan-2-yl)propan-2-yl prop-2-enoate?
2-(7-oxooxepan-2-yl)propan-2-yl prop-2-enoate has a molecular weight of 226.27 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxooxepan-2-yl)propan-2-yl prop-2-enoate is sourced from PubChem (CID 20736048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).