6-[3-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]hexanoic acid

C12H22O5 — CID 155009292

IUPAC6-[3-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]hexanoic acid
SMILESCC(O)C1CC(O)C(CCCCCC(=O)O)O1
InChIInChI=1S/C12H22O5/c1-8(13)11-7-9(14)10(17-11)5-3-2-4-6-12(15)16/h8-11,13-14H,2-7H2,1H3,(H,15,16)
InChIKeyCLQCBONBSQCUFU-UHFFFAOYSA-N
MW246.30 g/mol
LogP0.92
Rot. Bonds7

About 6-[3-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]hexanoic acid

6-[3-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]hexanoic acid (PubChem CID 155009292) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 6-[3-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-[3-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]hexanoic acid
PubChem CID155009292
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name6-[3-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]hexanoic acid
SMILESCC(O)C1CC(O)C(CCCCCC(=O)O)O1
InChIInChI=1S/C12H22O5/c1-8(13)11-7-9(14)10(17-11)5-3-2-4-6-12(15)16/h8-11,13-14H,2-7H2,1H3,(H,15,16)
InChIKeyCLQCBONBSQCUFU-UHFFFAOYSA-N
XLogP0.92
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-[(2S,3S,5R)-5-[(E,1R,4S)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]octanoic acid
CID 134812165
8-[(2R,3R,5S)-5-[(E,1R,4R)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]octanoic acid
CID 134812146
8-[(2R,3S,5R)-5-[(E,1R,4S)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]octanoic acid
CID 134812167
8-[(2R,3S,5S)-5-[(E,1R,4S)-1,4-dihydroxyhex-2-enyl]-3-hydroxyoxolan-2-yl]octanoic acid
CID 134812166
(E,9S,12S)-12-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-9,12-dihydroxydodec-10-enoic acid
CID 131839896
(5Z,8R,9Z,11S)-8,11-dihydroxy-11-[(2S,4R,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,9-dienoic acid
CID 131840148
(5Z,8R,9Z,11S)-8,11-dihydroxy-11-[(2R,4S,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,9-dienoic acid
CID 131840150
8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid
CID 87164539
methyl 8-[(2S,3R,5R)-3-hydroxy-5-(1-hydroxyhexyl)oxolan-2-yl]octanoate
CID 11221640
10-(3-methyloxiran-2-yl)decanoic acid
CID 141449209
(2S,3S,5S)-5-[(1S)-1-hydroxyheptyl]-2-pentyloxolan-3-ol
CID 101465575
(2R,3R,5R)-5-[(1R)-1-hydroxyhexyl]-2-pentyloxolan-3-ol
CID 10777626

Frequently Asked Questions

What is the IUPAC name of 6-[3-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]hexanoic acid?
The IUPAC name of 6-[3-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]hexanoic acid (CID 155009292) is 6-[3-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]hexanoic acid.
What is the SMILES notation for 6-[3-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]hexanoic acid?
The canonical SMILES for 6-[3-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]hexanoic acid is CC(O)C1CC(O)C(CCCCCC(=O)O)O1.
What is the InChIKey of 6-[3-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]hexanoic acid?
The InChIKey is CLQCBONBSQCUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-8(13)11-7-9(14)10(17-11)5-3-2-4-6-12(15)16/h8-11,13-14H,2-7H2,1H3,(H,15,16).
What are the key properties of 6-[3-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]hexanoic acid?
6-[3-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]hexanoic acid has a molecular weight of 246.30 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]hexanoic acid is sourced from PubChem (CID 155009292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).