(2S)-2-[(1R)-1-hydroxy-2-[(2S)-5-oxooxolan-2-yl]ethyl]octanoic acid

C14H24O5 — CID 91810634

IUPAC(2S)-2-[(1R)-1-hydroxy-2-[(2S)-5-oxooxolan-2-yl]ethyl]octanoic acid
SMILESCCCCCC[C@H](C(=O)O)[C@H](O)C[C@@H]1CCC(=O)O1
InChIInChI=1S/C14H24O5/c1-2-3-4-5-6-11(14(17)18)12(15)9-10-7-8-13(16)19-10/h10-12,15H,2-9H2,1H3,(H,17,18)/t10-,11-,12+/m0/s1
InChIKeyNCLNUVSGJFDTNY-SDDRHHMPSA-N
MW272.34 g/mol
LogP2.11
Rot. Bonds9

About (2S)-2-[(1R)-1-hydroxy-2-[(2S)-5-oxooxolan-2-yl]ethyl]octanoic acid

(2S)-2-[(1R)-1-hydroxy-2-[(2S)-5-oxooxolan-2-yl]ethyl]octanoic acid (PubChem CID 91810634) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-hydroxy-2-[(2S)-5-oxooxolan-2-yl]ethyl]octanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-hydroxy-2-[(2S)-5-oxooxolan-2-yl]ethyl]octanoic acid
PubChem CID91810634
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name(2S)-2-[(1R)-1-hydroxy-2-[(2S)-5-oxooxolan-2-yl]ethyl]octanoic acid
SMILESCCCCCC[C@H](C(=O)O)[C@H](O)C[C@@H]1CCC(=O)O1
InChIInChI=1S/C14H24O5/c1-2-3-4-5-6-11(14(17)18)12(15)9-10-7-8-13(16)19-10/h10-12,15H,2-9H2,1H3,(H,17,18)/t10-,11-,12+/m0/s1
InChIKeyNCLNUVSGJFDTNY-SDDRHHMPSA-N
XLogP2.11
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-hydroxy-2-[(2S)-5-oxooxolan-2-yl]ethyl]octanoic acid?
The IUPAC name of (2S)-2-[(1R)-1-hydroxy-2-[(2S)-5-oxooxolan-2-yl]ethyl]octanoic acid (CID 91810634) is (2S)-2-[(1R)-1-hydroxy-2-[(2S)-5-oxooxolan-2-yl]ethyl]octanoic acid.
What is the SMILES notation for (2S)-2-[(1R)-1-hydroxy-2-[(2S)-5-oxooxolan-2-yl]ethyl]octanoic acid?
The canonical SMILES for (2S)-2-[(1R)-1-hydroxy-2-[(2S)-5-oxooxolan-2-yl]ethyl]octanoic acid is CCCCCC[C@H](C(=O)O)[C@H](O)C[C@@H]1CCC(=O)O1.
What is the InChIKey of (2S)-2-[(1R)-1-hydroxy-2-[(2S)-5-oxooxolan-2-yl]ethyl]octanoic acid?
The InChIKey is NCLNUVSGJFDTNY-SDDRHHMPSA-N. The full InChI is InChI=1S/C14H24O5/c1-2-3-4-5-6-11(14(17)18)12(15)9-10-7-8-13(16)19-10/h10-12,15H,2-9H2,1H3,(H,17,18)/t10-,11-,12+/m0/s1.
What are the key properties of (2S)-2-[(1R)-1-hydroxy-2-[(2S)-5-oxooxolan-2-yl]ethyl]octanoic acid?
(2S)-2-[(1R)-1-hydroxy-2-[(2S)-5-oxooxolan-2-yl]ethyl]octanoic acid has a molecular weight of 272.34 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1-hydroxy-2-[(2S)-5-oxooxolan-2-yl]ethyl]octanoic acid is sourced from PubChem (CID 91810634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).