[1-hydroxy-3-[4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]propyl] 2-methylprop-2-enoate

C14H20O5 — CID 146366365

IUPAC[1-hydroxy-3-[4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)CCC1CC=C(CO)C(=O)C1
InChIInChI=1S/C14H20O5/c1-9(2)14(18)19-13(17)6-4-10-3-5-11(8-15)12(16)7-10/h5,10,13,15,17H,1,3-4,6-8H2,2H3
InChIKeyHUNODZGKZVYUDU-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.10
Rot. Bonds6

About [1-hydroxy-3-[4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]propyl] 2-methylprop-2-enoate

[1-hydroxy-3-[4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]propyl] 2-methylprop-2-enoate (PubChem CID 146366365) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is [1-hydroxy-3-[4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-hydroxy-3-[4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]propyl] 2-methylprop-2-enoate
PubChem CID146366365
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name[1-hydroxy-3-[4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)CCC1CC=C(CO)C(=O)C1
InChIInChI=1S/C14H20O5/c1-9(2)14(18)19-13(17)6-4-10-3-5-11(8-15)12(16)7-10/h5,10,13,15,17H,1,3-4,6-8H2,2H3
InChIKeyHUNODZGKZVYUDU-UHFFFAOYSA-N
XLogP1.10
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-[4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]propyl] 2-methylprop-2-enoate?
The IUPAC name of [1-hydroxy-3-[4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]propyl] 2-methylprop-2-enoate (CID 146366365) is [1-hydroxy-3-[4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-hydroxy-3-[4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-hydroxy-3-[4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(O)CCC1CC=C(CO)C(=O)C1.
What is the InChIKey of [1-hydroxy-3-[4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]propyl] 2-methylprop-2-enoate?
The InChIKey is HUNODZGKZVYUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-9(2)14(18)19-13(17)6-4-10-3-5-11(8-15)12(16)7-10/h5,10,13,15,17H,1,3-4,6-8H2,2H3.
What are the key properties of [1-hydroxy-3-[4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]propyl] 2-methylprop-2-enoate?
[1-hydroxy-3-[4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]propyl] 2-methylprop-2-enoate has a molecular weight of 268.31 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-[4-(hydroxymethyl)-5-oxocyclohex-3-en-1-yl]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146366365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).