2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)pentanoic acid

C13H24O4 — CID 83043572

IUPAC2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)pentanoic acid
SMILESCCCC(C(=O)O)C1(O)CCOC(C)(CC)C1
InChIInChI=1S/C13H24O4/c1-4-6-10(11(14)15)13(16)7-8-17-12(3,5-2)9-13/h10,16H,4-9H2,1-3H3,(H,14,15)
InChIKeyKCLNZYQGOGXYHN-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.20
Rot. Bonds5

About 2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)pentanoic acid

2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)pentanoic acid (PubChem CID 83043572) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)pentanoic acid.

Molecular Properties

Compound Name2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)pentanoic acid
PubChem CID83043572
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)pentanoic acid
SMILESCCCC(C(=O)O)C1(O)CCOC(C)(CC)C1
InChIInChI=1S/C13H24O4/c1-4-6-10(11(14)15)13(16)7-8-17-12(3,5-2)9-13/h10,16H,4-9H2,1-3H3,(H,14,15)
InChIKeyKCLNZYQGOGXYHN-UHFFFAOYSA-N
XLogP2.20
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S,5R)-3,5-dihydroxy-3,5-dimethylhenicosanoate
CID 49831453
ethyl (4R,4aR,7S,7aS)-7-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 10586236
(4S,4aS,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
CID 10631872
6,6-Dimethyloxane-3-carboxylic acid
CID 118902412
alpha-Carboxy-delta-decalactone
CID 131751112
alpha-Carboxy-delta-nonalactone
CID 131751116
3-hydroxy-3-[(1R,2S)-2-methoxycyclohexyl]butanoic acid
CID 44294799
4-Decyl-4-hydroxyoxan-2-one
CID 44370950
Prelog-djerassi lactonic acid, (+)-
CID 11019881
(4R,5S,6S)-4-hydroxy-6-[(4S)-4-hydroxyhexyl]-5-methyloxan-2-one
CID 11424727
(4R,4aS,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
CID 53483795
7-Hydroxy-4-(hydroxymethyl)-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
CID 73815086

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)pentanoic acid?
The IUPAC name of 2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)pentanoic acid (CID 83043572) is 2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)pentanoic acid.
What is the SMILES notation for 2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)pentanoic acid?
The canonical SMILES for 2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)pentanoic acid is CCCC(C(=O)O)C1(O)CCOC(C)(CC)C1.
What is the InChIKey of 2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)pentanoic acid?
The InChIKey is KCLNZYQGOGXYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-4-6-10(11(14)15)13(16)7-8-17-12(3,5-2)9-13/h10,16H,4-9H2,1-3H3,(H,14,15).
What are the key properties of 2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)pentanoic acid?
2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)pentanoic acid has a molecular weight of 244.33 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)pentanoic acid is sourced from PubChem (CID 83043572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).