3-hydroxybutan-2-yl pentanoate

C9H18O3 — CID 19808005

IUPAC3-hydroxybutan-2-yl pentanoate
SMILESCCCCC(=O)OC(C)C(C)O
InChIInChI=1S/C9H18O3/c1-4-5-6-9(11)12-8(3)7(2)10/h7-8,10H,4-6H2,1-3H3
InChIKeyNSTGKKNBCWRLLG-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.49
Rot. Bonds5

About 3-hydroxybutan-2-yl pentanoate

3-hydroxybutan-2-yl pentanoate (PubChem CID 19808005) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-hydroxybutan-2-yl pentanoate.

Molecular Properties

Compound Name3-hydroxybutan-2-yl pentanoate
PubChem CID19808005
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name3-hydroxybutan-2-yl pentanoate
SMILESCCCCC(=O)OC(C)C(C)O
InChIInChI=1S/C9H18O3/c1-4-5-6-9(11)12-8(3)7(2)10/h7-8,10H,4-6H2,1-3H3
InChIKeyNSTGKKNBCWRLLG-UHFFFAOYSA-N
XLogP1.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-dihydroxypropan-2-yl octadecanoate
CID 130277700
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
3-methylbutan-2-yl icosanoate
CID 58052123
[(2S)-3-methylbutan-2-yl] octanoate
CID 118411407
1-hydroxypropyl pentanoate
CID 141059599
1-hydroxyethyl decanoate
CID 176884014
1-hydroxyethyl hexadecanoate
CID 87454687
(1-amino-2-hydroxypropyl) decanoate
CID 154318837
propan-2-yl undecanoate
CID 3016538
dihydroxymethyl nonanoate
CID 118275765
3-octanoyloxyhexan-2-yl octanoate
CID 102116204
propan-2-yl dodecanoate;titanium(2+)
CID 18314327

Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutan-2-yl pentanoate?
The IUPAC name of 3-hydroxybutan-2-yl pentanoate (CID 19808005) is 3-hydroxybutan-2-yl pentanoate.
What is the SMILES notation for 3-hydroxybutan-2-yl pentanoate?
The canonical SMILES for 3-hydroxybutan-2-yl pentanoate is CCCCC(=O)OC(C)C(C)O.
What is the InChIKey of 3-hydroxybutan-2-yl pentanoate?
The InChIKey is NSTGKKNBCWRLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-5-6-9(11)12-8(3)7(2)10/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 3-hydroxybutan-2-yl pentanoate?
3-hydroxybutan-2-yl pentanoate has a molecular weight of 174.24 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutan-2-yl pentanoate is sourced from PubChem (CID 19808005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).