2-pentan-2-ylpropane-1,3-diol;2-pentan-3-ylpropane-1,3-diol

C16H36O4 — CID 174400202

IUPAC2-pentan-2-ylpropane-1,3-diol;2-pentan-3-ylpropane-1,3-diol
SMILESCCC(CC)C(CO)CO.CCCC(C)C(CO)CO
InChIInChI=1S/2C8H18O2/c1-3-4-7(2)8(5-9)6-10;1-3-7(4-2)8(5-9)6-10/h2*7-10H,3-6H2,1-2H3
InChIKeyBDXWAKJJUIWRNU-UHFFFAOYSA-N
MW292.46 g/mol
LogP2.05
Rot. Bonds10

About 2-pentan-2-ylpropane-1,3-diol;2-pentan-3-ylpropane-1,3-diol

2-pentan-2-ylpropane-1,3-diol;2-pentan-3-ylpropane-1,3-diol (PubChem CID 174400202) has the molecular formula C16H36O4 and a molecular weight of 292.46 g/mol. Its IUPAC name is 2-pentan-2-ylpropane-1,3-diol;2-pentan-3-ylpropane-1,3-diol.

Molecular Properties

Compound Name2-pentan-2-ylpropane-1,3-diol;2-pentan-3-ylpropane-1,3-diol
PubChem CID174400202
Molecular FormulaC16H36O4
Molecular Weight292.46 g/mol
Exact Mass292.26
IUPAC Name2-pentan-2-ylpropane-1,3-diol;2-pentan-3-ylpropane-1,3-diol
SMILESCCC(CC)C(CO)CO.CCCC(C)C(CO)CO
InChIInChI=1S/2C8H18O2/c1-3-4-7(2)8(5-9)6-10;1-3-7(4-2)8(5-9)6-10/h2*7-10H,3-6H2,1-2H3
InChIKeyBDXWAKJJUIWRNU-UHFFFAOYSA-N
XLogP2.05
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-pentan-2-ylnonan-1-ol
CID 23316007
tris(3,4-diethylheptane);methane
CID 160558798
3,4-diethylheptane;ethane
CID 144734225
4,5-diethyloctane
CID 519254
(2R,3R)-3-amino-2-ethylhexan-1-ol
CID 11126400
(2S,3S)-2-ethylbutane-1,3-diol
CID 87152899
(2R,3R)-2-ethylbutane-1,3-diol
CID 130733536
4,5,7-triethyl-3-methyl-6-propyldecane
CID 91308748
2-butan-2-ylheptan-1-ol
CID 86041006
5-ethyl-2,2,6-trimethylnonane
CID 57492048
ethane-1,2-diol;2-ethylhexane-1,3-diol;propane
CID 174469450
2-[(1R)-1-aminoethyl]pentan-1-ol
CID 163501333

Frequently Asked Questions

What is the IUPAC name of 2-pentan-2-ylpropane-1,3-diol;2-pentan-3-ylpropane-1,3-diol?
The IUPAC name of 2-pentan-2-ylpropane-1,3-diol;2-pentan-3-ylpropane-1,3-diol (CID 174400202) is 2-pentan-2-ylpropane-1,3-diol;2-pentan-3-ylpropane-1,3-diol.
What is the SMILES notation for 2-pentan-2-ylpropane-1,3-diol;2-pentan-3-ylpropane-1,3-diol?
The canonical SMILES for 2-pentan-2-ylpropane-1,3-diol;2-pentan-3-ylpropane-1,3-diol is CCC(CC)C(CO)CO.CCCC(C)C(CO)CO.
What is the InChIKey of 2-pentan-2-ylpropane-1,3-diol;2-pentan-3-ylpropane-1,3-diol?
The InChIKey is BDXWAKJJUIWRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H18O2/c1-3-4-7(2)8(5-9)6-10;1-3-7(4-2)8(5-9)6-10/h2*7-10H,3-6H2,1-2H3.
What are the key properties of 2-pentan-2-ylpropane-1,3-diol;2-pentan-3-ylpropane-1,3-diol?
2-pentan-2-ylpropane-1,3-diol;2-pentan-3-ylpropane-1,3-diol has a molecular weight of 292.46 g/mol, XLogP of 2.05, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-2-ylpropane-1,3-diol;2-pentan-3-ylpropane-1,3-diol is sourced from PubChem (CID 174400202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).