4-(3-hydroxy-2,2-dimethylpropoxy)carbonyloxybutyl prop-2-enoate

C13H22O6 — CID 141231799

IUPAC4-(3-hydroxy-2,2-dimethylpropoxy)carbonyloxybutyl prop-2-enoate
SMILESC=CC(=O)OCCCCOC(=O)OCC(C)(C)CO
InChIInChI=1S/C13H22O6/c1-4-11(15)17-7-5-6-8-18-12(16)19-10-13(2,3)9-14/h4,14H,1,5-10H2,2-3H3
InChIKeyUGPFYVKXZOFALV-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.67
Rot. Bonds9

About 4-(3-hydroxy-2,2-dimethylpropoxy)carbonyloxybutyl prop-2-enoate

4-(3-hydroxy-2,2-dimethylpropoxy)carbonyloxybutyl prop-2-enoate (PubChem CID 141231799) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is 4-(3-hydroxy-2,2-dimethylpropoxy)carbonyloxybutyl prop-2-enoate.

Molecular Properties

Compound Name4-(3-hydroxy-2,2-dimethylpropoxy)carbonyloxybutyl prop-2-enoate
PubChem CID141231799
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name4-(3-hydroxy-2,2-dimethylpropoxy)carbonyloxybutyl prop-2-enoate
SMILESC=CC(=O)OCCCCOC(=O)OCC(C)(C)CO
InChIInChI=1S/C13H22O6/c1-4-11(15)17-7-5-6-8-18-12(16)19-10-13(2,3)9-14/h4,14H,1,5-10H2,2-3H3
InChIKeyUGPFYVKXZOFALV-UHFFFAOYSA-N
XLogP1.67
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
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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Related Compounds

(3-hydroxy-2,2-dimethylpropyl) propyl carbonate
CID 18991113
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
2,2-bis(hydroxymethyl)propane-1,3-diol;pentyl prop-2-enoate
CID 160979540
10-hydroxydecyl prop-2-enoate
CID 14715958
12-hydroxydodecyl prop-2-enoate
CID 19859974
11-hydroxyundecyl prop-2-enoate
CID 54223498
4-methoxybutyl prop-2-enoate
CID 22321356
19-hydroxynonadecyl prop-2-enoate
CID 20625688
2,2-dimethylbutyl prop-2-enoate;methanediol
CID 143956030
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-2,2-dimethylpropoxy)carbonyloxybutyl prop-2-enoate?
The IUPAC name of 4-(3-hydroxy-2,2-dimethylpropoxy)carbonyloxybutyl prop-2-enoate (CID 141231799) is 4-(3-hydroxy-2,2-dimethylpropoxy)carbonyloxybutyl prop-2-enoate.
What is the SMILES notation for 4-(3-hydroxy-2,2-dimethylpropoxy)carbonyloxybutyl prop-2-enoate?
The canonical SMILES for 4-(3-hydroxy-2,2-dimethylpropoxy)carbonyloxybutyl prop-2-enoate is C=CC(=O)OCCCCOC(=O)OCC(C)(C)CO.
What is the InChIKey of 4-(3-hydroxy-2,2-dimethylpropoxy)carbonyloxybutyl prop-2-enoate?
The InChIKey is UGPFYVKXZOFALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6/c1-4-11(15)17-7-5-6-8-18-12(16)19-10-13(2,3)9-14/h4,14H,1,5-10H2,2-3H3.
What are the key properties of 4-(3-hydroxy-2,2-dimethylpropoxy)carbonyloxybutyl prop-2-enoate?
4-(3-hydroxy-2,2-dimethylpropoxy)carbonyloxybutyl prop-2-enoate has a molecular weight of 274.31 g/mol, XLogP of 1.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-2,2-dimethylpropoxy)carbonyloxybutyl prop-2-enoate is sourced from PubChem (CID 141231799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).