(2R,3S)-2-[(1E)-buta-1,3-dienyl]-3-hydroxyoctanoic acid

C12H20O3 — CID 10878472

IUPAC(2R,3S)-2-[(1E)-buta-1,3-dienyl]-3-hydroxyoctanoic acid
SMILESC=C/C=C/C(C(=O)O)[C@@H](O)CCCCC
InChIInChI=1S/C12H20O3/c1-3-5-7-9-11(13)10(12(14)15)8-6-4-2/h4,6,8,10-11,13H,2-3,5,7,9H2,1H3,(H,14,15)/b8-6+/t10?,11-/m0/s1
InChIKeyZGMLVEJWNPIEBU-XRDVXAAWSA-N
MW212.29 g/mol
LogP2.37
Rot. Bonds8

About (2R,3S)-2-[(1E)-buta-1,3-dienyl]-3-hydroxyoctanoic acid

(2R,3S)-2-[(1E)-buta-1,3-dienyl]-3-hydroxyoctanoic acid (PubChem CID 10878472) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (2R,3S)-2-[(1E)-buta-1,3-dienyl]-3-hydroxyoctanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[(1E)-buta-1,3-dienyl]-3-hydroxyoctanoic acid
PubChem CID10878472
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(2R,3S)-2-[(1E)-buta-1,3-dienyl]-3-hydroxyoctanoic acid
SMILESC=C/C=C/C(C(=O)O)[C@@H](O)CCCCC
InChIInChI=1S/C12H20O3/c1-3-5-7-9-11(13)10(12(14)15)8-6-4-2/h4,6,8,10-11,13H,2-3,5,7,9H2,1H3,(H,14,15)/b8-6+/t10?,11-/m0/s1
InChIKeyZGMLVEJWNPIEBU-XRDVXAAWSA-N
XLogP2.37
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-hydroxy-2-methyloctadecanoic acid
CID 101438178
oct-1-en-3-ol;propanoic acid
CID 57351786
dodeca-1,3-dien-5-yl acetate
CID 90996679
3-hydroxy-2-octyldodecanoic acid
CID 86181750
2-ethyl-3-hydroxyoctanoic acid
CID 22508303
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
2-fluoro-3-hydroxytetradecanoic acid
CID 15738774
2-dodec-1-en-3-ylpropanedioic acid
CID 59411846
(3E,5S)-5-hydroperoxydeca-1,3-diene
CID 14901528
acetic acid;(13E)-hexadeca-13,15-dien-6-ol
CID 175333798
dodecane-1,1-diol;tris(prop-2-enoic acid)
CID 157166263
2-hydroxyheptanoic acid
CID 2750949

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(1E)-buta-1,3-dienyl]-3-hydroxyoctanoic acid?
The IUPAC name of (2R,3S)-2-[(1E)-buta-1,3-dienyl]-3-hydroxyoctanoic acid (CID 10878472) is (2R,3S)-2-[(1E)-buta-1,3-dienyl]-3-hydroxyoctanoic acid.
What is the SMILES notation for (2R,3S)-2-[(1E)-buta-1,3-dienyl]-3-hydroxyoctanoic acid?
The canonical SMILES for (2R,3S)-2-[(1E)-buta-1,3-dienyl]-3-hydroxyoctanoic acid is C=C/C=C/C(C(=O)O)[C@@H](O)CCCCC.
What is the InChIKey of (2R,3S)-2-[(1E)-buta-1,3-dienyl]-3-hydroxyoctanoic acid?
The InChIKey is ZGMLVEJWNPIEBU-XRDVXAAWSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-5-7-9-11(13)10(12(14)15)8-6-4-2/h4,6,8,10-11,13H,2-3,5,7,9H2,1H3,(H,14,15)/b8-6+/t10?,11-/m0/s1.
What are the key properties of (2R,3S)-2-[(1E)-buta-1,3-dienyl]-3-hydroxyoctanoic acid?
(2R,3S)-2-[(1E)-buta-1,3-dienyl]-3-hydroxyoctanoic acid has a molecular weight of 212.29 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(1E)-buta-1,3-dienyl]-3-hydroxyoctanoic acid is sourced from PubChem (CID 10878472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).