2-methylpropyl 6-hydroxy-5-(2-hydroxypropoxy)-2-methylidenehexanoate

C14H26O5 — CID 18552000

IUPAC2-methylpropyl 6-hydroxy-5-(2-hydroxypropoxy)-2-methylidenehexanoate
SMILESC=C(CCC(CO)OCC(C)O)C(=O)OCC(C)C
InChIInChI=1S/C14H26O5/c1-10(2)8-19-14(17)11(3)5-6-13(7-15)18-9-12(4)16/h10,12-13,15-16H,3,5-9H2,1-2,4H3
InChIKeyDJNDRHOQPJNECF-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.28
Rot. Bonds10

About 2-methylpropyl 6-hydroxy-5-(2-hydroxypropoxy)-2-methylidenehexanoate

2-methylpropyl 6-hydroxy-5-(2-hydroxypropoxy)-2-methylidenehexanoate (PubChem CID 18552000) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-methylpropyl 6-hydroxy-5-(2-hydroxypropoxy)-2-methylidenehexanoate.

Molecular Properties

Compound Name2-methylpropyl 6-hydroxy-5-(2-hydroxypropoxy)-2-methylidenehexanoate
PubChem CID18552000
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Name2-methylpropyl 6-hydroxy-5-(2-hydroxypropoxy)-2-methylidenehexanoate
SMILESC=C(CCC(CO)OCC(C)O)C(=O)OCC(C)C
InChIInChI=1S/C14H26O5/c1-10(2)8-19-14(17)11(3)5-6-13(7-15)18-9-12(4)16/h10,12-13,15-16H,3,5-9H2,1-2,4H3
InChIKeyDJNDRHOQPJNECF-UHFFFAOYSA-N
XLogP1.28
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-hydroxy-5-(2-hydroxypropoxy)-2-methylidenehexanoate?
The IUPAC name of 2-methylpropyl 6-hydroxy-5-(2-hydroxypropoxy)-2-methylidenehexanoate (CID 18552000) is 2-methylpropyl 6-hydroxy-5-(2-hydroxypropoxy)-2-methylidenehexanoate.
What is the SMILES notation for 2-methylpropyl 6-hydroxy-5-(2-hydroxypropoxy)-2-methylidenehexanoate?
The canonical SMILES for 2-methylpropyl 6-hydroxy-5-(2-hydroxypropoxy)-2-methylidenehexanoate is C=C(CCC(CO)OCC(C)O)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 6-hydroxy-5-(2-hydroxypropoxy)-2-methylidenehexanoate?
The InChIKey is DJNDRHOQPJNECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5/c1-10(2)8-19-14(17)11(3)5-6-13(7-15)18-9-12(4)16/h10,12-13,15-16H,3,5-9H2,1-2,4H3.
What are the key properties of 2-methylpropyl 6-hydroxy-5-(2-hydroxypropoxy)-2-methylidenehexanoate?
2-methylpropyl 6-hydroxy-5-(2-hydroxypropoxy)-2-methylidenehexanoate has a molecular weight of 274.36 g/mol, XLogP of 1.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-hydroxy-5-(2-hydroxypropoxy)-2-methylidenehexanoate is sourced from PubChem (CID 18552000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).