6-methyl-3-(4-propan-2-yloxyphenyl)heptanoic acid

C17H26O3 — CID 3360093

IUPAC6-methyl-3-(4-propan-2-yloxyphenyl)heptanoic acid
SMILESCC(C)CCC(CC(=O)O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C17H26O3/c1-12(2)5-6-15(11-17(18)19)14-7-9-16(10-8-14)20-13(3)4/h7-10,12-13,15H,5-6,11H2,1-4H3,(H,18,19)
InChIKeyGJHITIHFMIFOPO-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.47
Rot. Bonds8

About 6-methyl-3-(4-propan-2-yloxyphenyl)heptanoic acid

6-methyl-3-(4-propan-2-yloxyphenyl)heptanoic acid (PubChem CID 3360093) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 6-methyl-3-(4-propan-2-yloxyphenyl)heptanoic acid.

Molecular Properties

Compound Name6-methyl-3-(4-propan-2-yloxyphenyl)heptanoic acid
PubChem CID3360093
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name6-methyl-3-(4-propan-2-yloxyphenyl)heptanoic acid
SMILESCC(C)CCC(CC(=O)O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C17H26O3/c1-12(2)5-6-15(11-17(18)19)14-7-9-16(10-8-14)20-13(3)4/h7-10,12-13,15H,5-6,11H2,1-4H3,(H,18,19)
InChIKeyGJHITIHFMIFOPO-UHFFFAOYSA-N
XLogP4.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-phenyl-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 2939109
2-[2-methylpropyl-[1-(4-propan-2-yloxyphenyl)ethyl]amino]acetic acid
CID 65063760
(5S)-5-hydroxy-5-(4-propan-2-yloxyphenyl)pentanoic acid
CID 28945621
(3R)-6-methyl-N-[(1S)-1-phenylethyl]-3-(4-propan-2-yloxyphenyl)heptan-1-amine
CID 7714603
3-(4-phenoxyphenyl)pentanedioic acid
CID 170564926
(3R)-N-benzyl-6-methyl-3-(4-propan-2-yloxyphenyl)heptan-1-amine
CID 2048004
3-amino-4-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid
CID 116957906
(3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid
CID 7096848
(3R)-5-amino-5-oxo-3-(4-propan-2-yloxyphenyl)pentanoate
CID 6946319
3-methyl-4-(N-methyl-4-propan-2-yloxyanilino)butanoic acid
CID 115219827
3-(N-methyl-4-propan-2-yloxyanilino)butanoic acid
CID 112510494
3-(4-methoxyphenyl)pentanedioic acid;3-(4-methoxyphenyl)pentane-1,5-diol
CID 159102179

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(4-propan-2-yloxyphenyl)heptanoic acid?
The IUPAC name of 6-methyl-3-(4-propan-2-yloxyphenyl)heptanoic acid (CID 3360093) is 6-methyl-3-(4-propan-2-yloxyphenyl)heptanoic acid.
What is the SMILES notation for 6-methyl-3-(4-propan-2-yloxyphenyl)heptanoic acid?
The canonical SMILES for 6-methyl-3-(4-propan-2-yloxyphenyl)heptanoic acid is CC(C)CCC(CC(=O)O)c1ccc(OC(C)C)cc1.
What is the InChIKey of 6-methyl-3-(4-propan-2-yloxyphenyl)heptanoic acid?
The InChIKey is GJHITIHFMIFOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-12(2)5-6-15(11-17(18)19)14-7-9-16(10-8-14)20-13(3)4/h7-10,12-13,15H,5-6,11H2,1-4H3,(H,18,19).
What are the key properties of 6-methyl-3-(4-propan-2-yloxyphenyl)heptanoic acid?
6-methyl-3-(4-propan-2-yloxyphenyl)heptanoic acid has a molecular weight of 278.39 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(4-propan-2-yloxyphenyl)heptanoic acid is sourced from PubChem (CID 3360093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).