tris(propan-2-ol);2-prop-2-enoyloxyethyl 3-oxobutanoate

C18H36O8 — CID 172821251

IUPACtris(propan-2-ol);2-prop-2-enoyloxyethyl 3-oxobutanoate
SMILESC=CC(=O)OCCOC(=O)CC(C)=O.CC(C)O.CC(C)O.CC(C)O
InChIInChI=1S/C9H12O5.3C3H8O/c1-3-8(11)13-4-5-14-9(12)6-7(2)10;3*1-3(2)4/h3H,1,4-6H2,2H3;3*3-4H,1-2H3
InChIKeyUGISVCSWDLIJJY-UHFFFAOYSA-N
MW380.48 g/mol
LogP1.40
Rot. Bonds6

About tris(propan-2-ol);2-prop-2-enoyloxyethyl 3-oxobutanoate

tris(propan-2-ol);2-prop-2-enoyloxyethyl 3-oxobutanoate (PubChem CID 172821251) has the molecular formula C18H36O8 and a molecular weight of 380.48 g/mol. Its IUPAC name is tris(propan-2-ol);2-prop-2-enoyloxyethyl 3-oxobutanoate.

Molecular Properties

Compound Nametris(propan-2-ol);2-prop-2-enoyloxyethyl 3-oxobutanoate
PubChem CID172821251
Molecular FormulaC18H36O8
Molecular Weight380.48 g/mol
Exact Mass380.24
IUPAC Nametris(propan-2-ol);2-prop-2-enoyloxyethyl 3-oxobutanoate
SMILESC=CC(=O)OCCOC(=O)CC(C)=O.CC(C)O.CC(C)O.CC(C)O
InChIInChI=1S/C9H12O5.3C3H8O/c1-3-8(11)13-4-5-14-9(12)6-7(2)10;3*1-3(2)4/h3H,1,4-6H2,2H3;3*3-4H,1-2H3
InChIKeyUGISVCSWDLIJJY-UHFFFAOYSA-N
XLogP1.40
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-acetyloxyethyl prop-2-enoate;tris(propan-2-ol);titanium(4+)
CID 11257663
[2-(3-oxobutanoyloxy)-3-prop-2-enoyloxypropyl] 3-oxobutanoate
CID 22505843
2-ethenoxyethyl 3-oxobutanoate
CID 23370733
3-oxopent-4-enyl 3-oxobutanoate
CID 151844428
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
2-prop-2-enoyloxyethyl 2-bromopropanoate
CID 10131189
2-hydroxyethyl 3-oxobutanoate;prop-2-enoate
CID 20976000
1-prop-2-enoyloxyprop-2-enyl 3-oxobutanoate
CID 87148652
ethyl 3-oxobutanoate;bis(propan-2-ol);titanium
CID 175003512
bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium
CID 173023205
methyl 3-prop-2-enoyloxypropanoate
CID 14496497

Frequently Asked Questions

What is the IUPAC name of tris(propan-2-ol);2-prop-2-enoyloxyethyl 3-oxobutanoate?
The IUPAC name of tris(propan-2-ol);2-prop-2-enoyloxyethyl 3-oxobutanoate (CID 172821251) is tris(propan-2-ol);2-prop-2-enoyloxyethyl 3-oxobutanoate.
What is the SMILES notation for tris(propan-2-ol);2-prop-2-enoyloxyethyl 3-oxobutanoate?
The canonical SMILES for tris(propan-2-ol);2-prop-2-enoyloxyethyl 3-oxobutanoate is C=CC(=O)OCCOC(=O)CC(C)=O.CC(C)O.CC(C)O.CC(C)O.
What is the InChIKey of tris(propan-2-ol);2-prop-2-enoyloxyethyl 3-oxobutanoate?
The InChIKey is UGISVCSWDLIJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5.3C3H8O/c1-3-8(11)13-4-5-14-9(12)6-7(2)10;3*1-3(2)4/h3H,1,4-6H2,2H3;3*3-4H,1-2H3.
What are the key properties of tris(propan-2-ol);2-prop-2-enoyloxyethyl 3-oxobutanoate?
tris(propan-2-ol);2-prop-2-enoyloxyethyl 3-oxobutanoate has a molecular weight of 380.48 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tris(propan-2-ol);2-prop-2-enoyloxyethyl 3-oxobutanoate is sourced from PubChem (CID 172821251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).