3-prop-2-enoyloxypropyl 2,2-bis(hydroxymethyl)butanoate

C12H20O6 — CID 59713201

IUPAC3-prop-2-enoyloxypropyl 2,2-bis(hydroxymethyl)butanoate
SMILESC=CC(=O)OCCCOC(=O)C(CC)(CO)CO
InChIInChI=1S/C12H20O6/c1-3-10(15)17-6-5-7-18-11(16)12(4-2,8-13)9-14/h3,13-14H,1,4-9H2,2H3
InChIKeyINRABGMOFNZEHL-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.03
Rot. Bonds9

About 3-prop-2-enoyloxypropyl 2,2-bis(hydroxymethyl)butanoate

3-prop-2-enoyloxypropyl 2,2-bis(hydroxymethyl)butanoate (PubChem CID 59713201) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-prop-2-enoyloxypropyl 2,2-bis(hydroxymethyl)butanoate.

Molecular Properties

Compound Name3-prop-2-enoyloxypropyl 2,2-bis(hydroxymethyl)butanoate
PubChem CID59713201
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name3-prop-2-enoyloxypropyl 2,2-bis(hydroxymethyl)butanoate
SMILESC=CC(=O)OCCCOC(=O)C(CC)(CO)CO
InChIInChI=1S/C12H20O6/c1-3-10(15)17-6-5-7-18-11(16)12(4-2,8-13)9-14/h3,13-14H,1,4-9H2,2H3
InChIKeyINRABGMOFNZEHL-UHFFFAOYSA-N
XLogP0.03
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-prop-2-enoyloxypropyl 2,2-bis(hydroxymethyl)butanoate?
The IUPAC name of 3-prop-2-enoyloxypropyl 2,2-bis(hydroxymethyl)butanoate (CID 59713201) is 3-prop-2-enoyloxypropyl 2,2-bis(hydroxymethyl)butanoate.
What is the SMILES notation for 3-prop-2-enoyloxypropyl 2,2-bis(hydroxymethyl)butanoate?
The canonical SMILES for 3-prop-2-enoyloxypropyl 2,2-bis(hydroxymethyl)butanoate is C=CC(=O)OCCCOC(=O)C(CC)(CO)CO.
What is the InChIKey of 3-prop-2-enoyloxypropyl 2,2-bis(hydroxymethyl)butanoate?
The InChIKey is INRABGMOFNZEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-3-10(15)17-6-5-7-18-11(16)12(4-2,8-13)9-14/h3,13-14H,1,4-9H2,2H3.
What are the key properties of 3-prop-2-enoyloxypropyl 2,2-bis(hydroxymethyl)butanoate?
3-prop-2-enoyloxypropyl 2,2-bis(hydroxymethyl)butanoate has a molecular weight of 260.29 g/mol, XLogP of 0.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoyloxypropyl 2,2-bis(hydroxymethyl)butanoate is sourced from PubChem (CID 59713201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).