2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propyl 2,3-dimethylbut-2-eneperoxoate

C15H30O6 — CID 175012519

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propyl 2,3-dimethylbut-2-eneperoxoate
SMILESCCC(CO)(CO)CO.CCCOOC(=O)C(C)=C(C)C
InChIInChI=1S/C9H16O3.C6H14O3/c1-5-6-11-12-9(10)8(4)7(2)3;1-2-6(3-7,4-8)5-9/h5-6H2,1-4H3;7-9H,2-5H2,1H3
InChIKeyVTCFQMTUFACAOQ-UHFFFAOYSA-N
MW306.40 g/mol
LogP1.59
Rot. Bonds8

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propyl 2,3-dimethylbut-2-eneperoxoate

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propyl 2,3-dimethylbut-2-eneperoxoate (PubChem CID 175012519) has the molecular formula C15H30O6 and a molecular weight of 306.40 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propyl 2,3-dimethylbut-2-eneperoxoate.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propyl 2,3-dimethylbut-2-eneperoxoate
PubChem CID175012519
Molecular FormulaC15H30O6
Molecular Weight306.40 g/mol
Exact Mass306.20
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propyl 2,3-dimethylbut-2-eneperoxoate
SMILESCCC(CO)(CO)CO.CCCOOC(=O)C(C)=C(C)C
InChIInChI=1S/C9H16O3.C6H14O3/c1-5-6-11-12-9(10)8(4)7(2)3;1-2-6(3-7,4-8)5-9/h5-6H2,1-4H3;7-9H,2-5H2,1H3
InChIKeyVTCFQMTUFACAOQ-UHFFFAOYSA-N
XLogP1.59
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 51.59
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propyl 2,3-dimethylbut-2-eneperoxoate?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propyl 2,3-dimethylbut-2-eneperoxoate (CID 175012519) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propyl 2,3-dimethylbut-2-eneperoxoate.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propyl 2,3-dimethylbut-2-eneperoxoate?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propyl 2,3-dimethylbut-2-eneperoxoate is CCC(CO)(CO)CO.CCCOOC(=O)C(C)=C(C)C.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propyl 2,3-dimethylbut-2-eneperoxoate?
The InChIKey is VTCFQMTUFACAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3.C6H14O3/c1-5-6-11-12-9(10)8(4)7(2)3;1-2-6(3-7,4-8)5-9/h5-6H2,1-4H3;7-9H,2-5H2,1H3.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propyl 2,3-dimethylbut-2-eneperoxoate?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propyl 2,3-dimethylbut-2-eneperoxoate has a molecular weight of 306.40 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propyl 2,3-dimethylbut-2-eneperoxoate is sourced from PubChem (CID 175012519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).