3-(3,5-dimethyl-2-propoxyphenyl)hexanoic acid

C17H26O3 — CID 83959167

IUPAC3-(3,5-dimethyl-2-propoxyphenyl)hexanoic acid
SMILESCCCOc1c(C)cc(C)cc1C(CCC)CC(=O)O
InChIInChI=1S/C17H26O3/c1-5-7-14(11-16(18)19)15-10-12(3)9-13(4)17(15)20-8-6-2/h9-10,14H,5-8,11H2,1-4H3,(H,18,19)
InChIKeyXNDAUWXBWDYWNQ-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.45
Rot. Bonds8

About 3-(3,5-dimethyl-2-propoxyphenyl)hexanoic acid

3-(3,5-dimethyl-2-propoxyphenyl)hexanoic acid (PubChem CID 83959167) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 3-(3,5-dimethyl-2-propoxyphenyl)hexanoic acid.

Molecular Properties

Compound Name3-(3,5-dimethyl-2-propoxyphenyl)hexanoic acid
PubChem CID83959167
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name3-(3,5-dimethyl-2-propoxyphenyl)hexanoic acid
SMILESCCCOc1c(C)cc(C)cc1C(CCC)CC(=O)O
InChIInChI=1S/C17H26O3/c1-5-7-14(11-16(18)19)15-10-12(3)9-13(4)17(15)20-8-6-2/h9-10,14H,5-8,11H2,1-4H3,(H,18,19)
InChIKeyXNDAUWXBWDYWNQ-UHFFFAOYSA-N
XLogP4.45
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 ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3-(2-ethoxy-3,5-dimethylphenyl)propanoic acid
CID 4023553
3-(2-methoxy-5-methylphenyl)hexanoic acid
CID 112501926
3-(3,5-dimethyl-2-propoxyphenyl)propanoic acid
CID 82053234
3-(5-chloro-2,3,4-trimethoxyphenyl)hexanoic acid
CID 83957317
3-[2-(aminomethyl)-4-methylphenyl]hexanoic acid
CID 142774633
3-(5-methyl-1H-indol-3-yl)hexanoic acid
CID 142468464
3-(3-propan-2-yl-4-propoxyphenyl)hexanoic acid
CID 83958301
6-(3,5-dimethyl-2-propoxyphenyl)heptane-3,4-diol
CID 83942268
ethyl 2-amino-4-(2,4,6-trimethylphenoxy)butanoate
CID 63039988
3-(2,3,4-triethoxyphenyl)hexanoic acid
CID 83958183
5-(3,5-dimethyl-2-propoxyphenyl)-4-methylpentan-2-one
CID 83942194
3-(3-methoxy-4-propoxyphenyl)hexanoic acid
CID 83958717

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-2-propoxyphenyl)hexanoic acid?
The IUPAC name of 3-(3,5-dimethyl-2-propoxyphenyl)hexanoic acid (CID 83959167) is 3-(3,5-dimethyl-2-propoxyphenyl)hexanoic acid.
What is the SMILES notation for 3-(3,5-dimethyl-2-propoxyphenyl)hexanoic acid?
The canonical SMILES for 3-(3,5-dimethyl-2-propoxyphenyl)hexanoic acid is CCCOc1c(C)cc(C)cc1C(CCC)CC(=O)O.
What is the InChIKey of 3-(3,5-dimethyl-2-propoxyphenyl)hexanoic acid?
The InChIKey is XNDAUWXBWDYWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-5-7-14(11-16(18)19)15-10-12(3)9-13(4)17(15)20-8-6-2/h9-10,14H,5-8,11H2,1-4H3,(H,18,19).
What are the key properties of 3-(3,5-dimethyl-2-propoxyphenyl)hexanoic acid?
3-(3,5-dimethyl-2-propoxyphenyl)hexanoic acid has a molecular weight of 278.39 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-2-propoxyphenyl)hexanoic acid is sourced from PubChem (CID 83959167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).