1-hydroxypropan-2-yl 2,2-diethylhexanoate

C13H26O3 — CID 22269603

IUPAC1-hydroxypropan-2-yl 2,2-diethylhexanoate
SMILESCCCCC(CC)(CC)C(=O)OC(C)CO
InChIInChI=1S/C13H26O3/c1-5-8-9-13(6-2,7-3)12(15)16-11(4)10-14/h11,14H,5-10H2,1-4H3
InChIKeyWSADXGMXHOODPB-UHFFFAOYSA-N
MW230.35 g/mol
LogP2.91
Rot. Bonds8

About 1-hydroxypropan-2-yl 2,2-diethylhexanoate

1-hydroxypropan-2-yl 2,2-diethylhexanoate (PubChem CID 22269603) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 1-hydroxypropan-2-yl 2,2-diethylhexanoate.

Molecular Properties

Compound Name1-hydroxypropan-2-yl 2,2-diethylhexanoate
PubChem CID22269603
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name1-hydroxypropan-2-yl 2,2-diethylhexanoate
SMILESCCCCC(CC)(CC)C(=O)OC(C)CO
InChIInChI=1S/C13H26O3/c1-5-8-9-13(6-2,7-3)12(15)16-11(4)10-14/h11,14H,5-10H2,1-4H3
InChIKeyWSADXGMXHOODPB-UHFFFAOYSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-diethylhexanoic acid;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol
CID 175467868
4-methylpentyl 2,2-diethylhexaneperoxoate
CID 154122493
bis(1-hydroxyethyl) 2,2-dibutylhexanedioate
CID 142763811
1-hydroxypropan-2-yl henicosanoate
CID 102118706
1-hydroxypropan-2-yl octadecanoate
CID 19818079
2-hydroxyethyl 2,2-diethyloctanoate
CID 164897952
2,2-diethylhexanoic acid;nickel
CID 174321081
2,2-diethylhexanoic acid;λ2-stannane
CID 173193694
2,2-diethylhexanoic acid;indigane
CID 175172164
CID 87969329
CID 87969329
calcium bis(2,2-diethylhexanoate)
CID 88636538
methyl 2-butyl-2-(hydroxymethyl)hexanoate
CID 175319412

Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropan-2-yl 2,2-diethylhexanoate?
The IUPAC name of 1-hydroxypropan-2-yl 2,2-diethylhexanoate (CID 22269603) is 1-hydroxypropan-2-yl 2,2-diethylhexanoate.
What is the SMILES notation for 1-hydroxypropan-2-yl 2,2-diethylhexanoate?
The canonical SMILES for 1-hydroxypropan-2-yl 2,2-diethylhexanoate is CCCCC(CC)(CC)C(=O)OC(C)CO.
What is the InChIKey of 1-hydroxypropan-2-yl 2,2-diethylhexanoate?
The InChIKey is WSADXGMXHOODPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-5-8-9-13(6-2,7-3)12(15)16-11(4)10-14/h11,14H,5-10H2,1-4H3.
What are the key properties of 1-hydroxypropan-2-yl 2,2-diethylhexanoate?
1-hydroxypropan-2-yl 2,2-diethylhexanoate has a molecular weight of 230.35 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropan-2-yl 2,2-diethylhexanoate is sourced from PubChem (CID 22269603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).