2,2-bis(hydroxymethyl)butyl 2,2,3-triethylhexanoate

C18H36O4 — CID 87127745

IUPAC2,2-bis(hydroxymethyl)butyl 2,2,3-triethylhexanoate
SMILESCCCC(CC)C(CC)(CC)C(=O)OCC(CC)(CO)CO
InChIInChI=1S/C18H36O4/c1-6-11-15(7-2)18(9-4,10-5)16(21)22-14-17(8-3,12-19)13-20/h15,19-20H,6-14H2,1-5H3
InChIKeyLTAXKTMVBIXAGU-UHFFFAOYSA-N
MW316.48 g/mol
LogP3.54
Rot. Bonds12

About 2,2-bis(hydroxymethyl)butyl 2,2,3-triethylhexanoate

2,2-bis(hydroxymethyl)butyl 2,2,3-triethylhexanoate (PubChem CID 87127745) has the molecular formula C18H36O4 and a molecular weight of 316.48 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)butyl 2,2,3-triethylhexanoate.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)butyl 2,2,3-triethylhexanoate
PubChem CID87127745
Molecular FormulaC18H36O4
Molecular Weight316.48 g/mol
Exact Mass316.26
IUPAC Name2,2-bis(hydroxymethyl)butyl 2,2,3-triethylhexanoate
SMILESCCCC(CC)C(CC)(CC)C(=O)OCC(CC)(CO)CO
InChIInChI=1S/C18H36O4/c1-6-11-15(7-2)18(9-4,10-5)16(21)22-14-17(8-3,12-19)13-20/h15,19-20H,6-14H2,1-5H3
InChIKeyLTAXKTMVBIXAGU-UHFFFAOYSA-N
XLogP3.54
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.48
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)butyl 2,2,3-triethylhexanoate?
The IUPAC name of 2,2-bis(hydroxymethyl)butyl 2,2,3-triethylhexanoate (CID 87127745) is 2,2-bis(hydroxymethyl)butyl 2,2,3-triethylhexanoate.
What is the SMILES notation for 2,2-bis(hydroxymethyl)butyl 2,2,3-triethylhexanoate?
The canonical SMILES for 2,2-bis(hydroxymethyl)butyl 2,2,3-triethylhexanoate is CCCC(CC)C(CC)(CC)C(=O)OCC(CC)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)butyl 2,2,3-triethylhexanoate?
The InChIKey is LTAXKTMVBIXAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4/c1-6-11-15(7-2)18(9-4,10-5)16(21)22-14-17(8-3,12-19)13-20/h15,19-20H,6-14H2,1-5H3.
What are the key properties of 2,2-bis(hydroxymethyl)butyl 2,2,3-triethylhexanoate?
2,2-bis(hydroxymethyl)butyl 2,2,3-triethylhexanoate has a molecular weight of 316.48 g/mol, XLogP of 3.54, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)butyl 2,2,3-triethylhexanoate is sourced from PubChem (CID 87127745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).