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

C14H18O6 — CID 88553230

IUPAC[2-(hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
SMILESC=CC(=O)CC(CO)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C14H18O6/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
InChIKeyRDICEFAVSPHSPI-UHFFFAOYSA-N
MW282.29 g/mol
LogP0.57
Rot. Bonds10

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

[2-(hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate (PubChem CID 88553230) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is [2-(hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
PubChem CID88553230
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name[2-(hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
SMILESC=CC(=O)CC(CO)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C14H18O6/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
InChIKeyRDICEFAVSPHSPI-UHFFFAOYSA-N
XLogP0.57
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.57
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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Related Compounds

[1-Hydroxy-2,2-bis(hydroxymethyl)-4-oxohex-5-en-3-yl] prop-2-enoate
CID 20512784
[4-Hydroperoxy-2-(hydroxymethyl)-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 20615560
[3-Ethyl-7-methyl-7-(2-oxobut-3-enyl)-1,5-dioxocan-3-yl]methyl prop-2-enoate
CID 20645981
(3-Hydroxy-2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate
CID 20746579
[4-[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate
CID 54179173
[2-But-3-enyl-2-(prop-2-enoyloxymethyl)hex-5-enyl] 4-hydroxybutanoate
CID 57980978
[2-Ethyl-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 58664669
[2-(Hydroxymethyl)-3-oxo-2-(prop-2-enoyloxymethyl)pent-4-enyl] prop-2-enoate
CID 58667461
[4-Oxo-2,2-bis(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 58769642
(2,2-Dimethyl-4-oxohex-5-enyl) prop-2-enoate
CID 58769644
[2-(Buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-5-oxohept-6-enyl] prop-2-enoate
CID 58974116
[2-[[2-(Hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 60034515

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate?
The IUPAC name of [2-(hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate (CID 88553230) is [2-(hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate.
What is the SMILES notation for [2-(hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate?
The canonical SMILES for [2-(hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate is C=CC(=O)CC(CO)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of [2-(hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate?
The InChIKey is RDICEFAVSPHSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/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.
What are the key properties of [2-(hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate?
[2-(hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate has a molecular weight of 282.29 g/mol, XLogP of 0.57, 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 is sourced from PubChem (CID 88553230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).