2-[1-(4-hexoxyphenyl)propan-2-yl]cyclopropane-1-carboxylic acid

C19H28O3 — CID 83932772

IUPAC2-[1-(4-hexoxyphenyl)propan-2-yl]cyclopropane-1-carboxylic acid
SMILESCCCCCCOc1ccc(CC(C)C2CC2C(=O)O)cc1
InChIInChI=1S/C19H28O3/c1-3-4-5-6-11-22-16-9-7-15(8-10-16)12-14(2)17-13-18(17)19(20)21/h7-10,14,17-18H,3-6,11-13H2,1-2H3,(H,20,21)
InChIKeyWXGLJWMZAVZBHT-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.55
Rot. Bonds10

About 2-[1-(4-hexoxyphenyl)propan-2-yl]cyclopropane-1-carboxylic acid

2-[1-(4-hexoxyphenyl)propan-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 83932772) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 2-[1-(4-hexoxyphenyl)propan-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-(4-hexoxyphenyl)propan-2-yl]cyclopropane-1-carboxylic acid
PubChem CID83932772
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name2-[1-(4-hexoxyphenyl)propan-2-yl]cyclopropane-1-carboxylic acid
SMILESCCCCCCOc1ccc(CC(C)C2CC2C(=O)O)cc1
InChIInChI=1S/C19H28O3/c1-3-4-5-6-11-22-16-9-7-15(8-10-16)12-14(2)17-13-18(17)19(20)21/h7-10,14,17-18H,3-6,11-13H2,1-2H3,(H,20,21)
InChIKeyWXGLJWMZAVZBHT-UHFFFAOYSA-N
XLogP4.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-methylphenyl)propan-2-yl]cyclopropane-1-carboxylic acid
CID 83930911
2-[1-(4-hexoxyphenyl)propan-2-yl]-3-methyloxirane
CID 83932750
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
1-decoxy-4-(2-methylpropyl)benzene
CID 58996843
2-ethyl-3-[1-(4-hexoxyphenyl)propan-2-yl]oxirane
CID 83932751
2-fluoro-3-(4-pentoxyphenyl)propanoic acid
CID 81358817
(4-octoxyphenyl) 4-(2-methylpropyl)benzoate
CID 71383537
2-[2-(4-pentoxyphenyl)butyl]cyclopropane-1-carboxylic acid
CID 83932649
2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid
CID 22618800
[4-(2-methylpropyl)phenyl] 4-pentoxybenzoate
CID 71383533
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-hexoxyphenyl)propan-2-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[1-(4-hexoxyphenyl)propan-2-yl]cyclopropane-1-carboxylic acid (CID 83932772) is 2-[1-(4-hexoxyphenyl)propan-2-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[1-(4-hexoxyphenyl)propan-2-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[1-(4-hexoxyphenyl)propan-2-yl]cyclopropane-1-carboxylic acid is CCCCCCOc1ccc(CC(C)C2CC2C(=O)O)cc1.
What is the InChIKey of 2-[1-(4-hexoxyphenyl)propan-2-yl]cyclopropane-1-carboxylic acid?
The InChIKey is WXGLJWMZAVZBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-3-4-5-6-11-22-16-9-7-15(8-10-16)12-14(2)17-13-18(17)19(20)21/h7-10,14,17-18H,3-6,11-13H2,1-2H3,(H,20,21).
What are the key properties of 2-[1-(4-hexoxyphenyl)propan-2-yl]cyclopropane-1-carboxylic acid?
2-[1-(4-hexoxyphenyl)propan-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 304.43 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-hexoxyphenyl)propan-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 83932772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).