3-hydroxybutanal;octadecan-1-ol

C22H46O3 — CID 88602595

IUPAC3-hydroxybutanal;octadecan-1-ol
SMILESCC(O)CC=O.CCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C18H38O.C4H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-4(6)2-3-5/h19H,2-18H2,1H3;3-4,6H,2H2,1H3
InChIKeyPCWDCCDSELXRIX-UHFFFAOYSA-N
MW358.61 g/mol
LogP6.20
Rot. Bonds18

About 3-hydroxybutanal;octadecan-1-ol

3-hydroxybutanal;octadecan-1-ol (PubChem CID 88602595) has the molecular formula C22H46O3 and a molecular weight of 358.61 g/mol. Its IUPAC name is 3-hydroxybutanal;octadecan-1-ol.

Molecular Properties

Compound Name3-hydroxybutanal;octadecan-1-ol
PubChem CID88602595
Molecular FormulaC22H46O3
Molecular Weight358.61 g/mol
Exact Mass358.34
IUPAC Name3-hydroxybutanal;octadecan-1-ol
SMILESCC(O)CC=O.CCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C18H38O.C4H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-4(6)2-3-5/h19H,2-18H2,1H3;3-4,6H,2H2,1H3
InChIKeyPCWDCCDSELXRIX-UHFFFAOYSA-N
XLogP6.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.61
LogP ≤ 56.20
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'}

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Related Compounds

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decane;decan-1-ol
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dohexacontan-1-ol
CID 22501426
dodecan-1-ol;tetradecan-1-ol
CID 21281432
decane-1,10-diol;heptan-1-ol;nonan-1-ol;pentan-1-ol;tridecan-1-ol
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nonadecakis(heptane);nonan-1-ol
CID 173279398
heptatriacontan-1-ol
CID 537071
undecan-1-ol
CID 122455065
hexan-1-ol;nonan-1-ol
CID 159104620
nonan-1-ol;tetradecan-1-ol
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Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutanal;octadecan-1-ol?
The IUPAC name of 3-hydroxybutanal;octadecan-1-ol (CID 88602595) is 3-hydroxybutanal;octadecan-1-ol.
What is the SMILES notation for 3-hydroxybutanal;octadecan-1-ol?
The canonical SMILES for 3-hydroxybutanal;octadecan-1-ol is CC(O)CC=O.CCCCCCCCCCCCCCCCCCO.
What is the InChIKey of 3-hydroxybutanal;octadecan-1-ol?
The InChIKey is PCWDCCDSELXRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O.C4H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-4(6)2-3-5/h19H,2-18H2,1H3;3-4,6H,2H2,1H3.
What are the key properties of 3-hydroxybutanal;octadecan-1-ol?
3-hydroxybutanal;octadecan-1-ol has a molecular weight of 358.61 g/mol, XLogP of 6.20, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutanal;octadecan-1-ol is sourced from PubChem (CID 88602595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).