2-ethyl-4-phenyl-3-propylhexanoic acid

C17H26O2 — CID 70503119

IUPAC2-ethyl-4-phenyl-3-propylhexanoic acid
SMILESCCCC(C(CC)C(=O)O)C(CC)c1ccccc1
InChIInChI=1S/C17H26O2/c1-4-10-16(15(6-3)17(18)19)14(5-2)13-11-8-7-9-12-13/h7-9,11-12,14-16H,4-6,10H2,1-3H3,(H,18,19)
InChIKeyQIOIAFHWKCAUEF-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.71
Rot. Bonds8

About 2-ethyl-4-phenyl-3-propylhexanoic acid

2-ethyl-4-phenyl-3-propylhexanoic acid (PubChem CID 70503119) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 2-ethyl-4-phenyl-3-propylhexanoic acid.

Molecular Properties

Compound Name2-ethyl-4-phenyl-3-propylhexanoic acid
PubChem CID70503119
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name2-ethyl-4-phenyl-3-propylhexanoic acid
SMILESCCCC(C(CC)C(=O)O)C(CC)c1ccccc1
InChIInChI=1S/C17H26O2/c1-4-10-16(15(6-3)17(18)19)14(5-2)13-11-8-7-9-12-13/h7-9,11-12,14-16H,4-6,10H2,1-3H3,(H,18,19)
InChIKeyQIOIAFHWKCAUEF-UHFFFAOYSA-N
XLogP4.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-ethyl-3-(1-phenylpropyl)butanedioic acid
CID 20603732
2-ethyl-4-hydroxy-3-phenylbutanoic acid
CID 57232329
2-ethyl-3-phenylpentanamide
CID 59893710
benzoic acid;4-propylheptane-3,5-diol
CID 66896596
benzoic acid;4-ethyloctane-3,5-diol;4-propyloctane-3,5-diol
CID 174482962
3,4-diphenylhexanoic acid
CID 153127747
5-methyl-3-phenyloctan-4-ol
CID 107894691
3-ethyl-2-phenylhexanoic acid
CID 143465377
ethyl 2-hydroxy-3-phenylpentanoate
CID 66289618
(1R,2R)-1,2-diphenylpentan-1-ol
CID 102474717
[(2S)-1,1-diphenylbutan-2-yl]benzene
CID 101326862
(2S)-2-[(R)-hydroxy(phenyl)methyl]-1-phenylpentan-1-one
CID 14448660

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-phenyl-3-propylhexanoic acid?
The IUPAC name of 2-ethyl-4-phenyl-3-propylhexanoic acid (CID 70503119) is 2-ethyl-4-phenyl-3-propylhexanoic acid.
What is the SMILES notation for 2-ethyl-4-phenyl-3-propylhexanoic acid?
The canonical SMILES for 2-ethyl-4-phenyl-3-propylhexanoic acid is CCCC(C(CC)C(=O)O)C(CC)c1ccccc1.
What is the InChIKey of 2-ethyl-4-phenyl-3-propylhexanoic acid?
The InChIKey is QIOIAFHWKCAUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-4-10-16(15(6-3)17(18)19)14(5-2)13-11-8-7-9-12-13/h7-9,11-12,14-16H,4-6,10H2,1-3H3,(H,18,19).
What are the key properties of 2-ethyl-4-phenyl-3-propylhexanoic acid?
2-ethyl-4-phenyl-3-propylhexanoic acid has a molecular weight of 262.39 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-phenyl-3-propylhexanoic acid is sourced from PubChem (CID 70503119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).