3-hydroxy-2,2-dimethyl-4-oxononanal

C11H20O3 — CID 146355989

IUPAC3-hydroxy-2,2-dimethyl-4-oxononanal
SMILESCCCCCC(=O)C(O)C(C)(C)C=O
InChIInChI=1S/C11H20O3/c1-4-5-6-7-9(13)10(14)11(2,3)8-12/h8,10,14H,4-7H2,1-3H3
InChIKeyJNOCEXNJXJPOOO-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.72
Rot. Bonds7

About 3-hydroxy-2,2-dimethyl-4-oxononanal

3-hydroxy-2,2-dimethyl-4-oxononanal (PubChem CID 146355989) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-4-oxononanal.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-4-oxononanal
PubChem CID146355989
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name3-hydroxy-2,2-dimethyl-4-oxononanal
SMILESCCCCCC(=O)C(O)C(C)(C)C=O
InChIInChI=1S/C11H20O3/c1-4-5-6-7-9(13)10(14)11(2,3)8-12/h8,10,14H,4-7H2,1-3H3
InChIKeyJNOCEXNJXJPOOO-UHFFFAOYSA-N
XLogP1.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.72
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'}

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Related Compounds

3-hydroxy-2,2-dimethylundecan-4-one
CID 103456168
2,3-dihydroxy-2-(hydroxymethyl)-4-oxononanal
CID 18920774
19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione
CID 88510865
15,16-dihydroxy-15-(1-hydroxy-2-oxotridecyl)triacontane-14,17-dione
CID 87430061
3-hydroxy-2,2,4-trimethyldecan-5-one
CID 102467022
16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione
CID 18510098
2-hydroxyicosan-3-one
CID 57023276
7,8-dihydroxy-7-(hydroxymethyl)tetradecane-6,9-dione
CID 21462249
(9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione
CID 170434122
1,1-bis(sulfanyl)heptan-2-one
CID 88623659
25-methylnonatetracontane-24,26-dione
CID 173069947
2-methylhexadecan-3-one
CID 58030381

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-4-oxononanal?
The IUPAC name of 3-hydroxy-2,2-dimethyl-4-oxononanal (CID 146355989) is 3-hydroxy-2,2-dimethyl-4-oxononanal.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-4-oxononanal?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-4-oxononanal is CCCCCC(=O)C(O)C(C)(C)C=O.
What is the InChIKey of 3-hydroxy-2,2-dimethyl-4-oxononanal?
The InChIKey is JNOCEXNJXJPOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-4-5-6-7-9(13)10(14)11(2,3)8-12/h8,10,14H,4-7H2,1-3H3.
What are the key properties of 3-hydroxy-2,2-dimethyl-4-oxononanal?
3-hydroxy-2,2-dimethyl-4-oxononanal has a molecular weight of 200.28 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyl-4-oxononanal is sourced from PubChem (CID 146355989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).