3-(3-hydroxyprop-2-enyl)oxepan-2-one;prop-2-enoic acid

C12H18O5 — CID 174756255

IUPAC3-(3-hydroxyprop-2-enyl)oxepan-2-one;prop-2-enoic acid
SMILESC=CC(=O)O.O=C1OCCCCC1CC=CO
InChIInChI=1S/C9H14O3.C3H4O2/c10-6-3-5-8-4-1-2-7-12-9(8)11;1-2-3(4)5/h3,6,8,10H,1-2,4-5,7H2;2H,1H2,(H,4,5)
InChIKeyBBEBGJGITFGQTK-UHFFFAOYSA-N
MW242.27 g/mol
LogP2.05
Rot. Bonds3

About 3-(3-hydroxyprop-2-enyl)oxepan-2-one;prop-2-enoic acid

3-(3-hydroxyprop-2-enyl)oxepan-2-one;prop-2-enoic acid (PubChem CID 174756255) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 3-(3-hydroxyprop-2-enyl)oxepan-2-one;prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-hydroxyprop-2-enyl)oxepan-2-one;prop-2-enoic acid
PubChem CID174756255
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name3-(3-hydroxyprop-2-enyl)oxepan-2-one;prop-2-enoic acid
SMILESC=CC(=O)O.O=C1OCCCCC1CC=CO
InChIInChI=1S/C9H14O3.C3H4O2/c10-6-3-5-8-4-1-2-7-12-9(8)11;1-2-3(4)5/h3,6,8,10H,1-2,4-5,7H2;2H,1H2,(H,4,5)
InChIKeyBBEBGJGITFGQTK-UHFFFAOYSA-N
XLogP2.05
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-2-enyl)oxepan-2-one;prop-2-enoic acid?
The IUPAC name of 3-(3-hydroxyprop-2-enyl)oxepan-2-one;prop-2-enoic acid (CID 174756255) is 3-(3-hydroxyprop-2-enyl)oxepan-2-one;prop-2-enoic acid.
What is the SMILES notation for 3-(3-hydroxyprop-2-enyl)oxepan-2-one;prop-2-enoic acid?
The canonical SMILES for 3-(3-hydroxyprop-2-enyl)oxepan-2-one;prop-2-enoic acid is C=CC(=O)O.O=C1OCCCCC1CC=CO.
What is the InChIKey of 3-(3-hydroxyprop-2-enyl)oxepan-2-one;prop-2-enoic acid?
The InChIKey is BBEBGJGITFGQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3.C3H4O2/c10-6-3-5-8-4-1-2-7-12-9(8)11;1-2-3(4)5/h3,6,8,10H,1-2,4-5,7H2;2H,1H2,(H,4,5).
What are the key properties of 3-(3-hydroxyprop-2-enyl)oxepan-2-one;prop-2-enoic acid?
3-(3-hydroxyprop-2-enyl)oxepan-2-one;prop-2-enoic acid has a molecular weight of 242.27 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-2-enyl)oxepan-2-one;prop-2-enoic acid is sourced from PubChem (CID 174756255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).