[2-(hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate;hydrate

C14H20O7 — CID 160593443

IUPAC[2-(hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate;hydrate
SMILESC=CC(=O)CC(CO)(COC(=O)C=C)COC(=O)C=C.O
InChIInChI=1S/C14H18O6.H2O/c1-4-11(16)7-14(8-15,9-19-12(17)5-2)10-20-13(18)6-3;/h4-6,15H,1-3,7-10H2;1H2
InChIKeyQARPWWZKUMMLIY-UHFFFAOYSA-N
MW300.31 g/mol
LogP-0.26
Rot. Bonds10

About [2-(hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate;hydrate

[2-(hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate;hydrate (PubChem CID 160593443) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is [2-(hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate;hydrate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate;hydrate
PubChem CID160593443
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name[2-(hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate;hydrate
SMILESC=CC(=O)CC(CO)(COC(=O)C=C)COC(=O)C=C.O
InChIInChI=1S/C14H18O6.H2O/c1-4-11(16)7-14(8-15,9-19-12(17)5-2)10-20-13(18)6-3;/h4-6,15H,1-3,7-10H2;1H2
InChIKeyQARPWWZKUMMLIY-UHFFFAOYSA-N
XLogP-0.26
TPSA121.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate;hydrate?
The IUPAC name of [2-(hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate;hydrate (CID 160593443) is [2-(hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate;hydrate.
What is the SMILES notation for [2-(hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate;hydrate?
The canonical SMILES for [2-(hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate;hydrate is C=CC(=O)CC(CO)(COC(=O)C=C)COC(=O)C=C.O.
What is the InChIKey of [2-(hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate;hydrate?
The InChIKey is QARPWWZKUMMLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6.H2O/c1-4-11(16)7-14(8-15,9-19-12(17)5-2)10-20-13(18)6-3;/h4-6,15H,1-3,7-10H2;1H2.
What are the key properties of [2-(hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate;hydrate?
[2-(hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate;hydrate has a molecular weight of 300.31 g/mol, XLogP of -0.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate;hydrate is sourced from PubChem (CID 160593443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).