2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid

C15H28O4 — CID 175591882

IUPAC2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid
SMILESCCC(CCCCC(C)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C15H28O4/c1-6-12(14(18)19-15(3,4)5)10-8-7-9-11(2)13(16)17/h11-12H,6-10H2,1-5H3,(H,16,17)
InChIKeyWEZXJDOFAUSRIB-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.64
Rot. Bonds8

About 2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid

2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid (PubChem CID 175591882) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid.

Molecular Properties

Compound Name2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid
PubChem CID175591882
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid
SMILESCCC(CCCCC(C)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C15H28O4/c1-6-12(14(18)19-15(3,4)5)10-8-7-9-11(2)13(16)17/h11-12H,6-10H2,1-5H3,(H,16,17)
InChIKeyWEZXJDOFAUSRIB-UHFFFAOYSA-N
XLogP3.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-ethylnonanoate;ethane
CID 175268802
tert-butyl 2-ethylnon-7-enoate
CID 141062972
bis(tert-butyl 2-ethyl-5,5-dimethoxy-4-methylpentanoate);2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 165102887
ditert-butyl 2-methyl-5-propylhexanedioate
CID 175603524
tert-butyl (2S)-2-(aminomethyl)butanoate
CID 129371399
tert-butyl 2-(hydroxymethyl)butanoate
CID 87790819
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl 8-methyl-2-(4-methylpentyl)nonanoate
CID 172624569
tert-butyl 2-propyldecanoate
CID 141018568
2-ethylbutanoic acid;2-methylpentanoic acid
CID 140982788
3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid
CID 15500493
tert-butyl 7-amino-2-(5-aminopentyl)heptanoate
CID 140652279

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid?
The IUPAC name of 2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid (CID 175591882) is 2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid.
What is the SMILES notation for 2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid?
The canonical SMILES for 2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid is CCC(CCCCC(C)C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid?
The InChIKey is WEZXJDOFAUSRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-6-12(14(18)19-15(3,4)5)10-8-7-9-11(2)13(16)17/h11-12H,6-10H2,1-5H3,(H,16,17).
What are the key properties of 2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid?
2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid has a molecular weight of 272.38 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid is sourced from PubChem (CID 175591882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).