(2-hydroxy-3-prop-2-enoxypropyl) 2-methyl-2-propylhexanoate

C16H30O4 — CID 169099011

IUPAC(2-hydroxy-3-prop-2-enoxypropyl) 2-methyl-2-propylhexanoate
SMILESC=CCOCC(O)COC(=O)C(C)(CCC)CCCC
InChIInChI=1S/C16H30O4/c1-5-8-10-16(4,9-6-2)15(18)20-13-14(17)12-19-11-7-3/h7,14,17H,3,5-6,8-13H2,1-2,4H3
InChIKeyWSLLTGZUAUFMEY-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.09
Rot. Bonds12

About (2-hydroxy-3-prop-2-enoxypropyl) 2-methyl-2-propylhexanoate

(2-hydroxy-3-prop-2-enoxypropyl) 2-methyl-2-propylhexanoate (PubChem CID 169099011) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is (2-hydroxy-3-prop-2-enoxypropyl) 2-methyl-2-propylhexanoate.

Molecular Properties

Compound Name(2-hydroxy-3-prop-2-enoxypropyl) 2-methyl-2-propylhexanoate
PubChem CID169099011
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name(2-hydroxy-3-prop-2-enoxypropyl) 2-methyl-2-propylhexanoate
SMILESC=CCOCC(O)COC(=O)C(C)(CCC)CCCC
InChIInChI=1S/C16H30O4/c1-5-8-10-16(4,9-6-2)15(18)20-13-14(17)12-19-11-7-3/h7,14,17H,3,5-6,8-13H2,1-2,4H3
InChIKeyWSLLTGZUAUFMEY-UHFFFAOYSA-N
XLogP3.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-prop-2-enoxypropyl) 2-methyl-2-propylhexanoate?
The IUPAC name of (2-hydroxy-3-prop-2-enoxypropyl) 2-methyl-2-propylhexanoate (CID 169099011) is (2-hydroxy-3-prop-2-enoxypropyl) 2-methyl-2-propylhexanoate.
What is the SMILES notation for (2-hydroxy-3-prop-2-enoxypropyl) 2-methyl-2-propylhexanoate?
The canonical SMILES for (2-hydroxy-3-prop-2-enoxypropyl) 2-methyl-2-propylhexanoate is C=CCOCC(O)COC(=O)C(C)(CCC)CCCC.
What is the InChIKey of (2-hydroxy-3-prop-2-enoxypropyl) 2-methyl-2-propylhexanoate?
The InChIKey is WSLLTGZUAUFMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-5-8-10-16(4,9-6-2)15(18)20-13-14(17)12-19-11-7-3/h7,14,17H,3,5-6,8-13H2,1-2,4H3.
What are the key properties of (2-hydroxy-3-prop-2-enoxypropyl) 2-methyl-2-propylhexanoate?
(2-hydroxy-3-prop-2-enoxypropyl) 2-methyl-2-propylhexanoate has a molecular weight of 286.41 g/mol, XLogP of 3.09, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-prop-2-enoxypropyl) 2-methyl-2-propylhexanoate is sourced from PubChem (CID 169099011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).