3-(3-propan-2-yl-4-propoxyphenyl)hexanoic acid

C18H28O3 — CID 83958301

IUPAC3-(3-propan-2-yl-4-propoxyphenyl)hexanoic acid
SMILESCCCOc1ccc(C(CCC)CC(=O)O)cc1C(C)C
InChIInChI=1S/C18H28O3/c1-5-7-14(12-18(19)20)15-8-9-17(21-10-6-2)16(11-15)13(3)4/h8-9,11,13-14H,5-7,10,12H2,1-4H3,(H,19,20)
InChIKeyOWHBCEJXAOIBFA-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.96
Rot. Bonds9

About 3-(3-propan-2-yl-4-propoxyphenyl)hexanoic acid

3-(3-propan-2-yl-4-propoxyphenyl)hexanoic acid (PubChem CID 83958301) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 3-(3-propan-2-yl-4-propoxyphenyl)hexanoic acid.

Molecular Properties

Compound Name3-(3-propan-2-yl-4-propoxyphenyl)hexanoic acid
PubChem CID83958301
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name3-(3-propan-2-yl-4-propoxyphenyl)hexanoic acid
SMILESCCCOc1ccc(C(CCC)CC(=O)O)cc1C(C)C
InChIInChI=1S/C18H28O3/c1-5-7-14(12-18(19)20)15-8-9-17(21-10-6-2)16(11-15)13(3)4/h8-9,11,13-14H,5-7,10,12H2,1-4H3,(H,19,20)
InChIKeyOWHBCEJXAOIBFA-UHFFFAOYSA-N
XLogP4.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-methoxy-4-propoxyphenyl)hexanoic acid
CID 83958717
3-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]pentanoic acid
CID 83958259
2-(5-propan-2-yl-2-propoxyphenyl)acetic acid
CID 82054018
(3R)-3-(3-methyl-4-phenylmethoxyphenyl)hexanoic acid
CID 68825042
3-(3-amino-4-chlorophenyl)hexanoic acid
CID 67216299
(3S)-3-(4-fluoro-3-methoxyphenyl)hexanoic acid
CID 67429586
4-pent-4-yn-2-yl-2-propan-2-yl-1-propoxybenzene
CID 83935094
2-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one
CID 82264024
3-(5-tert-butyl-2-ethoxyphenyl)hexanoic acid
CID 83958349
3-(4-methylphenyl)hexanoic acid
CID 23456891
2-[2-(3-propan-2-yl-4-propoxyphenyl)ethyl]propane-1,3-diol
CID 83935115
ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate
CID 82554095

Frequently Asked Questions

What is the IUPAC name of 3-(3-propan-2-yl-4-propoxyphenyl)hexanoic acid?
The IUPAC name of 3-(3-propan-2-yl-4-propoxyphenyl)hexanoic acid (CID 83958301) is 3-(3-propan-2-yl-4-propoxyphenyl)hexanoic acid.
What is the SMILES notation for 3-(3-propan-2-yl-4-propoxyphenyl)hexanoic acid?
The canonical SMILES for 3-(3-propan-2-yl-4-propoxyphenyl)hexanoic acid is CCCOc1ccc(C(CCC)CC(=O)O)cc1C(C)C.
What is the InChIKey of 3-(3-propan-2-yl-4-propoxyphenyl)hexanoic acid?
The InChIKey is OWHBCEJXAOIBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-5-7-14(12-18(19)20)15-8-9-17(21-10-6-2)16(11-15)13(3)4/h8-9,11,13-14H,5-7,10,12H2,1-4H3,(H,19,20).
What are the key properties of 3-(3-propan-2-yl-4-propoxyphenyl)hexanoic acid?
3-(3-propan-2-yl-4-propoxyphenyl)hexanoic acid has a molecular weight of 292.42 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propan-2-yl-4-propoxyphenyl)hexanoic acid is sourced from PubChem (CID 83958301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).