4-methyl-3-oxotridecanal

C14H26O2 — CID 139962619

IUPAC4-methyl-3-oxotridecanal
SMILESCCCCCCCCCC(C)C(=O)CC=O
InChIInChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-13(2)14(16)11-12-15/h12-13H,3-11H2,1-2H3
InChIKeyGHNYVEJYTISSAH-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.92
Rot. Bonds11

About 4-methyl-3-oxotridecanal

4-methyl-3-oxotridecanal (PubChem CID 139962619) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 4-methyl-3-oxotridecanal.

Molecular Properties

Compound Name4-methyl-3-oxotridecanal
PubChem CID139962619
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name4-methyl-3-oxotridecanal
SMILESCCCCCCCCCC(C)C(=O)CC=O
InChIInChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-13(2)14(16)11-12-15/h12-13H,3-11H2,1-2H3
InChIKeyGHNYVEJYTISSAH-UHFFFAOYSA-N
XLogP3.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.92
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'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-methyltridecan-2-one
CID 58341645
3-methyloctadecan-2-one
CID 89177698
3-methylundecan-2-one
CID 12634600
heptane;2-methylheptadecanoic acid
CID 175511035
methyl (4R)-4-methyl-3-oxotetradecanoate
CID 129409273
2,4-dimethyldecan-3-one
CID 79298815
(2S)-2-methyloctadecanoyl chloride
CID 88703138
2-methyldecanoyl chloride
CID 19022279
2-methyloctanoic acid chloride
CID 86745562
butyl 2-methyloctanoate
CID 54180722
1-ethenylsulfonyl-3-methylnonan-2-one
CID 166735766
(3R)-3-methyloctan-2-one
CID 158725350

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-oxotridecanal?
The IUPAC name of 4-methyl-3-oxotridecanal (CID 139962619) is 4-methyl-3-oxotridecanal.
What is the SMILES notation for 4-methyl-3-oxotridecanal?
The canonical SMILES for 4-methyl-3-oxotridecanal is CCCCCCCCCC(C)C(=O)CC=O.
What is the InChIKey of 4-methyl-3-oxotridecanal?
The InChIKey is GHNYVEJYTISSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-13(2)14(16)11-12-15/h12-13H,3-11H2,1-2H3.
What are the key properties of 4-methyl-3-oxotridecanal?
4-methyl-3-oxotridecanal has a molecular weight of 226.36 g/mol, XLogP of 3.92, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-oxotridecanal is sourced from PubChem (CID 139962619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).