acetyl acetate;3-hydroxypropyl prop-2-enoate

C10H16O6 — CID 146356068

IUPACacetyl acetate;3-hydroxypropyl prop-2-enoate
SMILESC=CC(=O)OCCCO.CC(=O)OC(C)=O
InChIInChI=1S/C6H10O3.C4H6O3/c1-2-6(8)9-5-3-4-7;1-3(5)7-4(2)6/h2,7H,1,3-5H2;1-2H3
InChIKeyGUJREXBFBYJVQI-UHFFFAOYSA-N
MW232.23 g/mol
LogP0.19
Rot. Bonds4

About acetyl acetate;3-hydroxypropyl prop-2-enoate

acetyl acetate;3-hydroxypropyl prop-2-enoate (PubChem CID 146356068) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is acetyl acetate;3-hydroxypropyl prop-2-enoate.

Molecular Properties

Compound Nameacetyl acetate;3-hydroxypropyl prop-2-enoate
PubChem CID146356068
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Nameacetyl acetate;3-hydroxypropyl prop-2-enoate
SMILESC=CC(=O)OCCCO.CC(=O)OC(C)=O
InChIInChI=1S/C6H10O3.C4H6O3/c1-2-6(8)9-5-3-4-7;1-3(5)7-4(2)6/h2,7H,1,3-5H2;1-2H3
InChIKeyGUJREXBFBYJVQI-UHFFFAOYSA-N
XLogP0.19
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87909374
4-O-acetyl 1-O-(3-hydroxypropyl) (Z)-but-2-enedioate
CID 174432710
(E)-but-2-enoic acid;3-hydroxypropyl prop-2-enoate
CID 158764825
3-(3-hydroxypropoxy)propyl prop-2-enoate
CID 54397362
3-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl prop-2-enoate
CID 59641461
3-hydroxypropyl prop-2-enoate;prop-1-en-2-ylphosphonic acid
CID 86739384
10-hydroxydecyl prop-2-enoate
CID 14715958
11-hydroxyundecyl prop-2-enoate
CID 54223498
19-hydroxynonadecyl prop-2-enoate
CID 20625688
12-hydroxydodecyl prop-2-enoate
CID 19859974
3-hydroxypropyl prop-2-enoate;methyl 2-methylprop-2-enoate
CID 86583983
4-hydroxybutyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87503275

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;3-hydroxypropyl prop-2-enoate?
The IUPAC name of acetyl acetate;3-hydroxypropyl prop-2-enoate (CID 146356068) is acetyl acetate;3-hydroxypropyl prop-2-enoate.
What is the SMILES notation for acetyl acetate;3-hydroxypropyl prop-2-enoate?
The canonical SMILES for acetyl acetate;3-hydroxypropyl prop-2-enoate is C=CC(=O)OCCCO.CC(=O)OC(C)=O.
What is the InChIKey of acetyl acetate;3-hydroxypropyl prop-2-enoate?
The InChIKey is GUJREXBFBYJVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C4H6O3/c1-2-6(8)9-5-3-4-7;1-3(5)7-4(2)6/h2,7H,1,3-5H2;1-2H3.
What are the key properties of acetyl acetate;3-hydroxypropyl prop-2-enoate?
acetyl acetate;3-hydroxypropyl prop-2-enoate has a molecular weight of 232.23 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;3-hydroxypropyl prop-2-enoate is sourced from PubChem (CID 146356068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).