3-nonyldodecanal

C21H42O — CID 142613821

IUPAC3-nonyldodecanal
SMILESCCCCCCCCCC(CC=O)CCCCCCCCC
InChIInChI=1S/C21H42O/c1-3-5-7-9-11-13-15-17-21(19-20-22)18-16-14-12-10-8-6-4-2/h20-21H,3-19H2,1-2H3
InChIKeyAISGMDQFZSOVHU-UHFFFAOYSA-N
MW310.57 g/mol
LogP7.47
Rot. Bonds18

About 3-nonyldodecanal

3-nonyldodecanal (PubChem CID 142613821) has the molecular formula C21H42O and a molecular weight of 310.57 g/mol. Its IUPAC name is 3-nonyldodecanal.

Molecular Properties

Compound Name3-nonyldodecanal
PubChem CID142613821
Molecular FormulaC21H42O
Molecular Weight310.57 g/mol
Exact Mass310.32
IUPAC Name3-nonyldodecanal
SMILESCCCCCCCCCC(CC=O)CCCCCCCCC
InChIInChI=1S/C21H42O/c1-3-5-7-9-11-13-15-17-21(19-20-22)18-16-14-12-10-8-6-4-2/h20-21H,3-19H2,1-2H3
InChIKeyAISGMDQFZSOVHU-UHFFFAOYSA-N
XLogP7.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.57
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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2-hexadecylbutanedial
CID 23443177
2-dodecylbutanedial
CID 19787656
3-hydroxyheptadecanal
CID 15268158
3-bromododecanal
CID 140990352
17-prop-2-enyltetratriacontane
CID 173452630
23-pentyloctatetracontane
CID 90998666
7-pentyltetracosane
CID 91021095
7-pentyltricosane
CID 90879409

Frequently Asked Questions

What is the IUPAC name of 3-nonyldodecanal?
The IUPAC name of 3-nonyldodecanal (CID 142613821) is 3-nonyldodecanal.
What is the SMILES notation for 3-nonyldodecanal?
The canonical SMILES for 3-nonyldodecanal is CCCCCCCCCC(CC=O)CCCCCCCCC.
What is the InChIKey of 3-nonyldodecanal?
The InChIKey is AISGMDQFZSOVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O/c1-3-5-7-9-11-13-15-17-21(19-20-22)18-16-14-12-10-8-6-4-2/h20-21H,3-19H2,1-2H3.
What are the key properties of 3-nonyldodecanal?
3-nonyldodecanal has a molecular weight of 310.57 g/mol, XLogP of 7.47, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonyldodecanal is sourced from PubChem (CID 142613821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).