2-methyldodecanal

C26H52O2 — CID 87784106

IUPAC2-methyldodecanal
SMILESCCCCCCCCCCC(C)C=O.CCCCCCCCCCC(C)C=O
InChIInChI=1S/2C13H26O/c2*1-3-4-5-6-7-8-9-10-11-13(2)12-14/h2*12-13H,3-11H2,1-2H3
InChIKeyPZNGBUKTZFHKQH-UHFFFAOYSA-N
MW396.70 g/mol
LogP8.70
Rot. Bonds20

About 2-methyldodecanal

2-methyldodecanal (PubChem CID 87784106) has the molecular formula C26H52O2 and a molecular weight of 396.70 g/mol. Its IUPAC name is 2-methyldodecanal.

Molecular Properties

Compound Name2-methyldodecanal
PubChem CID87784106
Molecular FormulaC26H52O2
Molecular Weight396.70 g/mol
Exact Mass396.40
IUPAC Name2-methyldodecanal
SMILESCCCCCCCCCCC(C)C=O.CCCCCCCCCCC(C)C=O
InChIInChI=1S/2C13H26O/c2*1-3-4-5-6-7-8-9-10-11-13(2)12-14/h2*12-13H,3-11H2,1-2H3
InChIKeyPZNGBUKTZFHKQH-UHFFFAOYSA-N
XLogP8.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 58.70
H-Bond Donors ≤ 50
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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Related Compounds

(2S,6S,10S,14S)-2,6,10,14-tetramethylhenicosanal
CID 139263692
2-methyldecanal;undecanal
CID 159845344
2-methylundecanal;tetradecanal
CID 87951053
(2S,6S)-6-hydroxy-2-methyldodecanal
CID 101186421
1-methyltricosane-1,6,12,19-tetracarbaldehyde
CID 174477373
magnesium;hydride;2-methylhexanal
CID 175489752
2-(trideuteriomethyl)octanal
CID 143298719
2,9-dimethyldecanal
CID 21437669
2-[2-(2-hydroxyethoxy)ethoxy]ethanol;2-methylundecanal
CID 86639480
9-hydroxy-2-methylnonanal
CID 140839746
15-hydroxy-2-methylpentadecanal
CID 140839749
2-undecylpropanedial
CID 20505732

Frequently Asked Questions

What is the IUPAC name of 2-methyldodecanal?
The IUPAC name of 2-methyldodecanal (CID 87784106) is 2-methyldodecanal.
What is the SMILES notation for 2-methyldodecanal?
The canonical SMILES for 2-methyldodecanal is CCCCCCCCCCC(C)C=O.CCCCCCCCCCC(C)C=O.
What is the InChIKey of 2-methyldodecanal?
The InChIKey is PZNGBUKTZFHKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H26O/c2*1-3-4-5-6-7-8-9-10-11-13(2)12-14/h2*12-13H,3-11H2,1-2H3.
What are the key properties of 2-methyldodecanal?
2-methyldodecanal has a molecular weight of 396.70 g/mol, XLogP of 8.70, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyldodecanal is sourced from PubChem (CID 87784106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).