(3E,7R)-7-hydroxy-2-[(2S)-2-hydroxypropylidene]octa-3,5-dienal

C11H16O3 — CID 170988344

IUPAC(3E,7R)-7-hydroxy-2-[(2S)-2-hydroxypropylidene]octa-3,5-dienal
SMILESC[C@H](O)C=C(C=O)/C=C/C=C[C@@H](C)O
InChIInChI=1S/C11H16O3/c1-9(13)5-3-4-6-11(8-12)7-10(2)14/h3-10,13-14H,1-2H3/b5-3?,6-4+,11-7?/t9-,10+/m1/s1
InChIKeyAACXHGSVRHGLDL-FLIKVYQNSA-N
MW196.25 g/mol
LogP0.99
Rot. Bonds5

About (3E,7R)-7-hydroxy-2-[(2S)-2-hydroxypropylidene]octa-3,5-dienal

(3E,7R)-7-hydroxy-2-[(2S)-2-hydroxypropylidene]octa-3,5-dienal (PubChem CID 170988344) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3E,7R)-7-hydroxy-2-[(2S)-2-hydroxypropylidene]octa-3,5-dienal.

Molecular Properties

Compound Name(3E,7R)-7-hydroxy-2-[(2S)-2-hydroxypropylidene]octa-3,5-dienal
PubChem CID170988344
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(3E,7R)-7-hydroxy-2-[(2S)-2-hydroxypropylidene]octa-3,5-dienal
SMILESC[C@H](O)C=C(C=O)/C=C/C=C[C@@H](C)O
InChIInChI=1S/C11H16O3/c1-9(13)5-3-4-6-11(8-12)7-10(2)14/h3-10,13-14H,1-2H3/b5-3?,6-4+,11-7?/t9-,10+/m1/s1
InChIKeyAACXHGSVRHGLDL-FLIKVYQNSA-N
XLogP0.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,7R)-7-hydroxy-2-[(2S)-2-hydroxypropylidene]octa-3,5-dienal?
The IUPAC name of (3E,7R)-7-hydroxy-2-[(2S)-2-hydroxypropylidene]octa-3,5-dienal (CID 170988344) is (3E,7R)-7-hydroxy-2-[(2S)-2-hydroxypropylidene]octa-3,5-dienal.
What is the SMILES notation for (3E,7R)-7-hydroxy-2-[(2S)-2-hydroxypropylidene]octa-3,5-dienal?
The canonical SMILES for (3E,7R)-7-hydroxy-2-[(2S)-2-hydroxypropylidene]octa-3,5-dienal is C[C@H](O)C=C(C=O)/C=C/C=C[C@@H](C)O.
What is the InChIKey of (3E,7R)-7-hydroxy-2-[(2S)-2-hydroxypropylidene]octa-3,5-dienal?
The InChIKey is AACXHGSVRHGLDL-FLIKVYQNSA-N. The full InChI is InChI=1S/C11H16O3/c1-9(13)5-3-4-6-11(8-12)7-10(2)14/h3-10,13-14H,1-2H3/b5-3?,6-4+,11-7?/t9-,10+/m1/s1.
What are the key properties of (3E,7R)-7-hydroxy-2-[(2S)-2-hydroxypropylidene]octa-3,5-dienal?
(3E,7R)-7-hydroxy-2-[(2S)-2-hydroxypropylidene]octa-3,5-dienal has a molecular weight of 196.25 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7R)-7-hydroxy-2-[(2S)-2-hydroxypropylidene]octa-3,5-dienal is sourced from PubChem (CID 170988344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).