3-hydroxyoxepan-2-one;prop-2-enoic acid

C9H14O5 — CID 67564320

IUPAC3-hydroxyoxepan-2-one;prop-2-enoic acid
SMILESC=CC(=O)O.O=C1OCCCCC1O
InChIInChI=1S/C6H10O3.C3H4O2/c7-5-3-1-2-4-9-6(5)8;1-2-3(4)5/h5,7H,1-4H2;2H,1H2,(H,4,5)
InChIKeyHNJIGQHGSSMZKR-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.33
Rot. Bonds1

About 3-hydroxyoxepan-2-one;prop-2-enoic acid

3-hydroxyoxepan-2-one;prop-2-enoic acid (PubChem CID 67564320) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-hydroxyoxepan-2-one;prop-2-enoic acid.

Molecular Properties

Compound Name3-hydroxyoxepan-2-one;prop-2-enoic acid
PubChem CID67564320
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name3-hydroxyoxepan-2-one;prop-2-enoic acid
SMILESC=CC(=O)O.O=C1OCCCCC1O
InChIInChI=1S/C6H10O3.C3H4O2/c7-5-3-1-2-4-9-6(5)8;1-2-3(4)5/h5,7H,1-4H2;2H,1H2,(H,4,5)
InChIKeyHNJIGQHGSSMZKR-UHFFFAOYSA-N
XLogP0.33
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.33
H-Bond Donors ≤ 52
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 3-hydroxyoxepan-2-one;prop-2-enoic acid?
The IUPAC name of 3-hydroxyoxepan-2-one;prop-2-enoic acid (CID 67564320) is 3-hydroxyoxepan-2-one;prop-2-enoic acid.
What is the SMILES notation for 3-hydroxyoxepan-2-one;prop-2-enoic acid?
The canonical SMILES for 3-hydroxyoxepan-2-one;prop-2-enoic acid is C=CC(=O)O.O=C1OCCCCC1O.
What is the InChIKey of 3-hydroxyoxepan-2-one;prop-2-enoic acid?
The InChIKey is HNJIGQHGSSMZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C3H4O2/c7-5-3-1-2-4-9-6(5)8;1-2-3(4)5/h5,7H,1-4H2;2H,1H2,(H,4,5).
What are the key properties of 3-hydroxyoxepan-2-one;prop-2-enoic acid?
3-hydroxyoxepan-2-one;prop-2-enoic acid has a molecular weight of 202.21 g/mol, XLogP of 0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyoxepan-2-one;prop-2-enoic acid is sourced from PubChem (CID 67564320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).