2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oct-6-enoic acid

C15H26O4 — CID 175259858

IUPAC2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oct-6-enoic acid
SMILESCC=CCCCC(C(=O)O)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H26O4/c1-6-7-8-9-10-12(13(16)17)11(2)14(18)19-15(3,4)5/h6-7,11-12H,8-10H2,1-5H3,(H,16,17)
InChIKeySDMJAJWGFWABGK-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.41
Rot. Bonds7

About 2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oct-6-enoic acid

2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oct-6-enoic acid (PubChem CID 175259858) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oct-6-enoic acid.

Molecular Properties

Compound Name2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oct-6-enoic acid
PubChem CID175259858
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oct-6-enoic acid
SMILESCC=CCCCC(C(=O)O)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H26O4/c1-6-7-8-9-10-12(13(16)17)11(2)14(18)19-15(3,4)5/h6-7,11-12H,8-10H2,1-5H3,(H,16,17)
InChIKeySDMJAJWGFWABGK-UHFFFAOYSA-N
XLogP3.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oct-6-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-ethylnon-7-enoate
CID 141062972
tert-butyl 2-propylnon-7-enoate
CID 175432336
tert-butyl 2-butylnon-7-enoate
CID 175548594
tert-butyl (E)-2-methylnon-6-enoate
CID 163879727
3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 155669884
(E)-2-methylnon-7-enoic acid
CID 146276957
4-O-tert-butyl 1-O-methyl 2-heptyl-3-methylbutanedioate;hydrochloride
CID 175988955
7-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 139967300
tert-butyl hex-4-enoate
CID 86102608
2-[(E)-dodec-10-enyl]butanedioic acid
CID 101277909
2,3-dimethylbutan-2-yl 2-methylhept-5-enoate
CID 141089805
(2R,3R)-7,7,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)heptanoic acid
CID 154451126

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oct-6-enoic acid?
The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oct-6-enoic acid (CID 175259858) is 2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oct-6-enoic acid.
What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oct-6-enoic acid?
The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oct-6-enoic acid is CC=CCCCC(C(=O)O)C(C)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oct-6-enoic acid?
The InChIKey is SDMJAJWGFWABGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-6-7-8-9-10-12(13(16)17)11(2)14(18)19-15(3,4)5/h6-7,11-12H,8-10H2,1-5H3,(H,16,17).
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oct-6-enoic acid?
2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oct-6-enoic acid has a molecular weight of 270.37 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oct-6-enoic acid is sourced from PubChem (CID 175259858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).