2,2-diethyl-8-methylnonanoic acid

C14H28O2 — CID 162011616

IUPAC2,2-diethyl-8-methylnonanoic acid
SMILESCCC(CC)(CCCCCC(C)C)C(=O)O
InChIInChI=1S/C14H28O2/c1-5-14(6-2,13(15)16)11-9-7-8-10-12(3)4/h12H,5-11H2,1-4H3,(H,15,16)
InChIKeyYTOBGVWIYKZPGG-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.48
Rot. Bonds9

About 2,2-diethyl-8-methylnonanoic acid

2,2-diethyl-8-methylnonanoic acid (PubChem CID 162011616) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 2,2-diethyl-8-methylnonanoic acid.

Molecular Properties

Compound Name2,2-diethyl-8-methylnonanoic acid
PubChem CID162011616
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name2,2-diethyl-8-methylnonanoic acid
SMILESCCC(CC)(CCCCCC(C)C)C(=O)O
InChIInChI=1S/C14H28O2/c1-5-14(6-2,13(15)16)11-9-7-8-10-12(3)4/h12H,5-11H2,1-4H3,(H,15,16)
InChIKeyYTOBGVWIYKZPGG-UHFFFAOYSA-N
XLogP4.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(10-methylundecyl)hexanedioic acid
CID 88541306
2,2-bis(8-methylnonyl)nonanedioic acid
CID 19001151
2,2-bis(10-methylundecyl)pentanedioic acid
CID 88541395
2,2-bis(6-methylheptyl)hexanedioic acid
CID 18785345
2-(5,5-dimethylhexyl)-2-(6-methylheptyl)tetradecanoic acid
CID 91372377
2,2-diethyltridecanoic acid
CID 138578067
2,2-diethylnonadecanoic acid
CID 139750929
2-butyl-2-ethyl-5-methylhexanoic acid
CID 63402909
2-butyl-2-ethyl-4-methyldecanoic acid
CID 170305038
2-butyl-2-ethylnonanoic acid
CID 57042574
6-bromo-2,2-diethylhexanoic acid
CID 141203057
2,2-diethylhexanoic acid;λ2-stannane
CID 173193694

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-8-methylnonanoic acid?
The IUPAC name of 2,2-diethyl-8-methylnonanoic acid (CID 162011616) is 2,2-diethyl-8-methylnonanoic acid.
What is the SMILES notation for 2,2-diethyl-8-methylnonanoic acid?
The canonical SMILES for 2,2-diethyl-8-methylnonanoic acid is CCC(CC)(CCCCCC(C)C)C(=O)O.
What is the InChIKey of 2,2-diethyl-8-methylnonanoic acid?
The InChIKey is YTOBGVWIYKZPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-5-14(6-2,13(15)16)11-9-7-8-10-12(3)4/h12H,5-11H2,1-4H3,(H,15,16).
What are the key properties of 2,2-diethyl-8-methylnonanoic acid?
2,2-diethyl-8-methylnonanoic acid has a molecular weight of 228.38 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-8-methylnonanoic acid is sourced from PubChem (CID 162011616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).