2-hexyl-12-hydroxydodecanal

C18H36O2 — CID 56990561

IUPAC2-hexyl-12-hydroxydodecanal
SMILESCCCCCCC(C=O)CCCCCCCCCCO
InChIInChI=1S/C18H36O2/c1-2-3-4-11-14-18(17-20)15-12-9-7-5-6-8-10-13-16-19/h17-19H,2-16H2,1H3
InChIKeyJVBSWSOITKRAIV-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.28
Rot. Bonds16

About 2-hexyl-12-hydroxydodecanal

2-hexyl-12-hydroxydodecanal (PubChem CID 56990561) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is 2-hexyl-12-hydroxydodecanal.

Molecular Properties

Compound Name2-hexyl-12-hydroxydodecanal
PubChem CID56990561
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name2-hexyl-12-hydroxydodecanal
SMILESCCCCCCC(C=O)CCCCCCCCCCO
InChIInChI=1S/C18H36O2/c1-2-3-4-11-14-18(17-20)15-12-9-7-5-6-8-10-13-16-19/h17-19H,2-16H2,1H3
InChIKeyJVBSWSOITKRAIV-UHFFFAOYSA-N
XLogP5.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-12-hydroxydodecanal?
The IUPAC name of 2-hexyl-12-hydroxydodecanal (CID 56990561) is 2-hexyl-12-hydroxydodecanal.
What is the SMILES notation for 2-hexyl-12-hydroxydodecanal?
The canonical SMILES for 2-hexyl-12-hydroxydodecanal is CCCCCCC(C=O)CCCCCCCCCCO.
What is the InChIKey of 2-hexyl-12-hydroxydodecanal?
The InChIKey is JVBSWSOITKRAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-2-3-4-11-14-18(17-20)15-12-9-7-5-6-8-10-13-16-19/h17-19H,2-16H2,1H3.
What are the key properties of 2-hexyl-12-hydroxydodecanal?
2-hexyl-12-hydroxydodecanal has a molecular weight of 284.48 g/mol, XLogP of 5.28, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-12-hydroxydodecanal is sourced from PubChem (CID 56990561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).