4-hydroxy-4-methyl-3-oxotridecanal

C14H26O3 — CID 173417901

IUPAC4-hydroxy-4-methyl-3-oxotridecanal
SMILESCCCCCCCCCC(C)(O)C(=O)CC=O
InChIInChI=1S/C14H26O3/c1-3-4-5-6-7-8-9-11-14(2,17)13(16)10-12-15/h12,17H,3-11H2,1-2H3
InChIKeyQUWGGQIGBLGZOG-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.04
Rot. Bonds11

About 4-hydroxy-4-methyl-3-oxotridecanal

4-hydroxy-4-methyl-3-oxotridecanal (PubChem CID 173417901) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 4-hydroxy-4-methyl-3-oxotridecanal.

Molecular Properties

Compound Name4-hydroxy-4-methyl-3-oxotridecanal
PubChem CID173417901
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name4-hydroxy-4-methyl-3-oxotridecanal
SMILESCCCCCCCCCC(C)(O)C(=O)CC=O
InChIInChI=1S/C14H26O3/c1-3-4-5-6-7-8-9-11-14(2,17)13(16)10-12-15/h12,17H,3-11H2,1-2H3
InChIKeyQUWGGQIGBLGZOG-UHFFFAOYSA-N
XLogP3.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1,3-dihydroxy-3-methylnonan-2-one
CID 13486012
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
4-hydroxy-4-methyl-3-oxononanoic acid
CID 87314899
2-hydroxy-2-methylundecanal
CID 66038378
methyl 2-hydroxy-2-methylnonanoate
CID 62212880
methyl 2-hydroxy-2-methylheptanoate
CID 80558778
calcium;2,4-dihydroxy-2,4-dimethyl-3-oxodocosanoic acid;hydride
CID 174546092
3-oxononadecanal
CID 87605711
2,2-dimethyldodecanoyl chloride
CID 15656432
11,15-didecyl-11,15-dimethylpentacosane-12,14-dione
CID 151089135
2-chloro-2-hydroxyheptanal
CID 118105386

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-methyl-3-oxotridecanal?
The IUPAC name of 4-hydroxy-4-methyl-3-oxotridecanal (CID 173417901) is 4-hydroxy-4-methyl-3-oxotridecanal.
What is the SMILES notation for 4-hydroxy-4-methyl-3-oxotridecanal?
The canonical SMILES for 4-hydroxy-4-methyl-3-oxotridecanal is CCCCCCCCCC(C)(O)C(=O)CC=O.
What is the InChIKey of 4-hydroxy-4-methyl-3-oxotridecanal?
The InChIKey is QUWGGQIGBLGZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-3-4-5-6-7-8-9-11-14(2,17)13(16)10-12-15/h12,17H,3-11H2,1-2H3.
What are the key properties of 4-hydroxy-4-methyl-3-oxotridecanal?
4-hydroxy-4-methyl-3-oxotridecanal has a molecular weight of 242.36 g/mol, XLogP of 3.04, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-methyl-3-oxotridecanal is sourced from PubChem (CID 173417901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).