2,2-bis(hydroxymethyl)propane-1,3-diol;ethyl hexanoate

C13H28O6 — CID 87076386

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;ethyl hexanoate
SMILESCCCCCC(=O)OCC.OCC(CO)(CO)CO
InChIInChI=1S/C8H16O2.C5H12O4/c1-3-5-6-7-8(9)10-4-2;6-1-5(2-7,3-8)4-9/h3-7H2,1-2H3;6-9H,1-4H2
InChIKeyUHZXWIBGBKXAML-UHFFFAOYSA-N
MW280.36 g/mol
LogP0.07
Rot. Bonds9

About 2,2-bis(hydroxymethyl)propane-1,3-diol;ethyl hexanoate

2,2-bis(hydroxymethyl)propane-1,3-diol;ethyl hexanoate (PubChem CID 87076386) has the molecular formula C13H28O6 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;ethyl hexanoate.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;ethyl hexanoate
PubChem CID87076386
Molecular FormulaC13H28O6
Molecular Weight280.36 g/mol
Exact Mass280.19
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;ethyl hexanoate
SMILESCCCCCC(=O)OCC.OCC(CO)(CO)CO
InChIInChI=1S/C8H16O2.C5H12O4/c1-3-5-6-7-8(9)10-4-2;6-1-5(2-7,3-8)4-9/h3-7H2,1-2H3;6-9H,1-4H2
InChIKeyUHZXWIBGBKXAML-UHFFFAOYSA-N
XLogP0.07
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl hexanoate;nickel(2+)
CID 162067155
pentakis(ethyl octanoate);hexane
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ethyl hexanoate;mercury
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ethyl hexanoate;tungsten
CID 175314088
ethyl tetradecanoate
CID 89052756
ethyl hexanoate;titanium
CID 87406037
CID 87572227
CID 87572227
ethyl hexanoate;gallane
CID 174708288
ethyl hexanoate;gadolinium
CID 174444534
ethyl undecanoate
CID 12327
ethyl hexanoate;rhodium
CID 87383837
ethyl hexanoate;zirconium(2+)
CID 161370000

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;ethyl hexanoate?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;ethyl hexanoate (CID 87076386) is 2,2-bis(hydroxymethyl)propane-1,3-diol;ethyl hexanoate.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;ethyl hexanoate?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;ethyl hexanoate is CCCCCC(=O)OCC.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;ethyl hexanoate?
The InChIKey is UHZXWIBGBKXAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C5H12O4/c1-3-5-6-7-8(9)10-4-2;6-1-5(2-7,3-8)4-9/h3-7H2,1-2H3;6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;ethyl hexanoate?
2,2-bis(hydroxymethyl)propane-1,3-diol;ethyl hexanoate has a molecular weight of 280.36 g/mol, XLogP of 0.07, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;ethyl hexanoate is sourced from PubChem (CID 87076386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).