2-[2-(4-pentoxyphenyl)butyl]cyclopropane-1-carboxylic acid

C19H28O3 — CID 83932649

IUPAC2-[2-(4-pentoxyphenyl)butyl]cyclopropane-1-carboxylic acid
SMILESCCCCCOc1ccc(C(CC)CC2CC2C(=O)O)cc1
InChIInChI=1S/C19H28O3/c1-3-5-6-11-22-17-9-7-15(8-10-17)14(4-2)12-16-13-18(16)19(20)21/h7-10,14,16,18H,3-6,11-13H2,1-2H3,(H,20,21)
InChIKeyBZVDJWJKBJPPPD-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.86
Rot. Bonds10

About 2-[2-(4-pentoxyphenyl)butyl]cyclopropane-1-carboxylic acid

2-[2-(4-pentoxyphenyl)butyl]cyclopropane-1-carboxylic acid (PubChem CID 83932649) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 2-[2-(4-pentoxyphenyl)butyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-pentoxyphenyl)butyl]cyclopropane-1-carboxylic acid
PubChem CID83932649
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name2-[2-(4-pentoxyphenyl)butyl]cyclopropane-1-carboxylic acid
SMILESCCCCCOc1ccc(C(CC)CC2CC2C(=O)O)cc1
InChIInChI=1S/C19H28O3/c1-3-5-6-11-22-17-9-7-15(8-10-17)14(4-2)12-16-13-18(16)19(20)21/h7-10,14,16,18H,3-6,11-13H2,1-2H3,(H,20,21)
InChIKeyBZVDJWJKBJPPPD-UHFFFAOYSA-N
XLogP4.86
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 ≤ 54.86
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

methyl 2-[2-(4-propoxyphenyl)butyl]cyclopropane-1-carboxylate
CID 83932388
2-[1-(4-hexoxyphenyl)propan-2-yl]cyclopropane-1-carboxylic acid
CID 83932772
2-(2-pyridin-2-ylbutyl)cyclopropane-1-carboxylic acid
CID 83930047
methyl 2-(4-pentoxyphenyl)propanoate
CID 69403046
2-[2-(4-pentoxyphenyl)butyl]propane-1,3-diamine
CID 83932541
2-[2-(2,5-dimethylphenyl)butyl]cyclopropane-1-carboxylic acid
CID 83928197
1,5-bis(4-pentoxyphenyl)-3-phenylpentane-1,5-dione
CID 3785979
1-[1,2-dinitroso-2-(4-pentoxyphenyl)ethyl]-4-pentoxybenzene
CID 90819626
2-[4-(4-octoxyphenyl)phenyl]propane-1,3-diol
CID 70414830
1,4-dipentoxybenzene
CID 18314717
(1R)-1-(4-pentoxyphenyl)ethanol
CID 25324369
bis(4-octoxyphenyl)methanol
CID 139262063

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-pentoxyphenyl)butyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[2-(4-pentoxyphenyl)butyl]cyclopropane-1-carboxylic acid (CID 83932649) is 2-[2-(4-pentoxyphenyl)butyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(4-pentoxyphenyl)butyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[2-(4-pentoxyphenyl)butyl]cyclopropane-1-carboxylic acid is CCCCCOc1ccc(C(CC)CC2CC2C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-pentoxyphenyl)butyl]cyclopropane-1-carboxylic acid?
The InChIKey is BZVDJWJKBJPPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-3-5-6-11-22-17-9-7-15(8-10-17)14(4-2)12-16-13-18(16)19(20)21/h7-10,14,16,18H,3-6,11-13H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-(4-pentoxyphenyl)butyl]cyclopropane-1-carboxylic acid?
2-[2-(4-pentoxyphenyl)butyl]cyclopropane-1-carboxylic acid has a molecular weight of 304.43 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-pentoxyphenyl)butyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 83932649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).