[(2S,4S)-2-hydroxyheptan-4-yl] butanoate

C11H22O3 — CID 15311748

IUPAC[(2S,4S)-2-hydroxyheptan-4-yl] butanoate
SMILESCCCC(=O)O[C@@H](CCC)C[C@H](C)O
InChIInChI=1S/C11H22O3/c1-4-6-10(8-9(3)12)14-11(13)7-5-2/h9-10,12H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyYKDXHLKQARGJCO-UWVGGRQHSA-N
MW202.29 g/mol
LogP2.27
Rot. Bonds7

About [(2S,4S)-2-hydroxyheptan-4-yl] butanoate

[(2S,4S)-2-hydroxyheptan-4-yl] butanoate (PubChem CID 15311748) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is [(2S,4S)-2-hydroxyheptan-4-yl] butanoate.

Molecular Properties

Compound Name[(2S,4S)-2-hydroxyheptan-4-yl] butanoate
PubChem CID15311748
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name[(2S,4S)-2-hydroxyheptan-4-yl] butanoate
SMILESCCCC(=O)O[C@@H](CCC)C[C@H](C)O
InChIInChI=1S/C11H22O3/c1-4-6-10(8-9(3)12)14-11(13)7-5-2/h9-10,12H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyYKDXHLKQARGJCO-UWVGGRQHSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

hexan-3-yl 3-iodopropanoate
CID 121429212
pentadecan-8-yl butanoate
CID 164875629
bis(2-methyloctan-4-yl) hexanedioate
CID 88664720
[(3S,5S)-5-hydroxy-1-phenylhexan-3-yl] 3-phenylpropanoate
CID 16751051
butan-2-ol;methyl butanoate;hydrochloride
CID 157406696
hexan-3-yl 4-oxopentanoate
CID 175450445
4-hexan-3-yloxy-4-oxobutanoic acid
CID 87375600
dioctan-4-yl decanedioate
CID 89406892
1-bromoethyl butanoate
CID 21202083
CID 174077427
CID 174077427
1-O-heptan-2-yl 5-O-heptan-4-yl pentanedioate
CID 91707800
1-O-decan-2-yl 4-O-heptan-4-yl butanedioate
CID 91702293

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-hydroxyheptan-4-yl] butanoate?
The IUPAC name of [(2S,4S)-2-hydroxyheptan-4-yl] butanoate (CID 15311748) is [(2S,4S)-2-hydroxyheptan-4-yl] butanoate.
What is the SMILES notation for [(2S,4S)-2-hydroxyheptan-4-yl] butanoate?
The canonical SMILES for [(2S,4S)-2-hydroxyheptan-4-yl] butanoate is CCCC(=O)O[C@@H](CCC)C[C@H](C)O.
What is the InChIKey of [(2S,4S)-2-hydroxyheptan-4-yl] butanoate?
The InChIKey is YKDXHLKQARGJCO-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H22O3/c1-4-6-10(8-9(3)12)14-11(13)7-5-2/h9-10,12H,4-8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of [(2S,4S)-2-hydroxyheptan-4-yl] butanoate?
[(2S,4S)-2-hydroxyheptan-4-yl] butanoate has a molecular weight of 202.29 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-hydroxyheptan-4-yl] butanoate is sourced from PubChem (CID 15311748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).