8-hydroxy-2-(4-hydroxybutyl)oct-2-enal

C12H22O3 — CID 73110484

IUPAC8-hydroxy-2-(4-hydroxybutyl)oct-2-enal
SMILESO=CC(=CCCCCCO)CCCCO
InChIInChI=1S/C12H22O3/c13-9-5-2-1-3-7-12(11-15)8-4-6-10-14/h7,11,13-14H,1-6,8-10H2
InChIKeyVGVTWXAVOFGMIJ-UHFFFAOYSA-N
MW214.30 g/mol
LogP1.83
Rot. Bonds10

About 8-hydroxy-2-(4-hydroxybutyl)oct-2-enal

8-hydroxy-2-(4-hydroxybutyl)oct-2-enal (PubChem CID 73110484) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 8-hydroxy-2-(4-hydroxybutyl)oct-2-enal.

Molecular Properties

Compound Name8-hydroxy-2-(4-hydroxybutyl)oct-2-enal
PubChem CID73110484
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name8-hydroxy-2-(4-hydroxybutyl)oct-2-enal
SMILESO=CC(=CCCCCCO)CCCCO
InChIInChI=1S/C12H22O3/c13-9-5-2-1-3-7-12(11-15)8-4-6-10-14/h7,11,13-14H,1-6,8-10H2
InChIKeyVGVTWXAVOFGMIJ-UHFFFAOYSA-N
XLogP1.83
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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7-hydroxy-2-oxoheptanal
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2-octylundec-2-enal;pent-2-enal
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2-heptyldodec-2-enal;hex-2-enal
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2-(2-chloroethyl)tricos-2-enal
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25-hydroxypentacosanal
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CID 123873694

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-2-(4-hydroxybutyl)oct-2-enal?
The IUPAC name of 8-hydroxy-2-(4-hydroxybutyl)oct-2-enal (CID 73110484) is 8-hydroxy-2-(4-hydroxybutyl)oct-2-enal.
What is the SMILES notation for 8-hydroxy-2-(4-hydroxybutyl)oct-2-enal?
The canonical SMILES for 8-hydroxy-2-(4-hydroxybutyl)oct-2-enal is O=CC(=CCCCCCO)CCCCO.
What is the InChIKey of 8-hydroxy-2-(4-hydroxybutyl)oct-2-enal?
The InChIKey is VGVTWXAVOFGMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c13-9-5-2-1-3-7-12(11-15)8-4-6-10-14/h7,11,13-14H,1-6,8-10H2.
What are the key properties of 8-hydroxy-2-(4-hydroxybutyl)oct-2-enal?
8-hydroxy-2-(4-hydroxybutyl)oct-2-enal has a molecular weight of 214.30 g/mol, XLogP of 1.83, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-2-(4-hydroxybutyl)oct-2-enal is sourced from PubChem (CID 73110484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).