5-(4-nonylphenoxy)cyclopentene-1-carboxylic acid

C21H30O3 — CID 123356304

IUPAC5-(4-nonylphenoxy)cyclopentene-1-carboxylic acid
SMILESCCCCCCCCCc1ccc(OC2CCC=C2C(=O)O)cc1
InChIInChI=1S/C21H30O3/c1-2-3-4-5-6-7-8-10-17-13-15-18(16-14-17)24-20-12-9-11-19(20)21(22)23/h11,13-16,20H,2-10,12H2,1H3,(H,22,23)
InChIKeySOAUINFECPKUHL-UHFFFAOYSA-N
MW330.47 g/mol
LogP5.53
Rot. Bonds11

About 5-(4-nonylphenoxy)cyclopentene-1-carboxylic acid

5-(4-nonylphenoxy)cyclopentene-1-carboxylic acid (PubChem CID 123356304) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 5-(4-nonylphenoxy)cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name5-(4-nonylphenoxy)cyclopentene-1-carboxylic acid
PubChem CID123356304
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name5-(4-nonylphenoxy)cyclopentene-1-carboxylic acid
SMILESCCCCCCCCCc1ccc(OC2CCC=C2C(=O)O)cc1
InChIInChI=1S/C21H30O3/c1-2-3-4-5-6-7-8-10-17-13-15-18(16-14-17)24-20-12-9-11-19(20)21(22)23/h11,13-16,20H,2-10,12H2,1H3,(H,22,23)
InChIKeySOAUINFECPKUHL-UHFFFAOYSA-N
XLogP5.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.53
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

(2R,4R)-4-(4-heptylphenoxy)pyrrolidine-2-carboxylic acid
CID 71070502
ethyl 3-(4-octylphenoxy)cyclopentane-1-carboxylate
CID 150842881
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
2-(4-octylphenoxy)acetic acid
CID 27145
(4-decylphenyl) acetate
CID 57064765
[4-(4-nonylphenyl)phenyl] hydrogen carbonate
CID 67830948
1-cyclohexyloxy-4-hexylbenzene;propane-2-sulfinate
CID 91223415
(4-nonylphenyl) hydrogen sulfate
CID 18186063
(4-octadecylphenyl) hydrogen sulfite
CID 66609171
2-(4-octylphenoxy)propanoic acid
CID 158773320
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313

Frequently Asked Questions

What is the IUPAC name of 5-(4-nonylphenoxy)cyclopentene-1-carboxylic acid?
The IUPAC name of 5-(4-nonylphenoxy)cyclopentene-1-carboxylic acid (CID 123356304) is 5-(4-nonylphenoxy)cyclopentene-1-carboxylic acid.
What is the SMILES notation for 5-(4-nonylphenoxy)cyclopentene-1-carboxylic acid?
The canonical SMILES for 5-(4-nonylphenoxy)cyclopentene-1-carboxylic acid is CCCCCCCCCc1ccc(OC2CCC=C2C(=O)O)cc1.
What is the InChIKey of 5-(4-nonylphenoxy)cyclopentene-1-carboxylic acid?
The InChIKey is SOAUINFECPKUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-2-3-4-5-6-7-8-10-17-13-15-18(16-14-17)24-20-12-9-11-19(20)21(22)23/h11,13-16,20H,2-10,12H2,1H3,(H,22,23).
What are the key properties of 5-(4-nonylphenoxy)cyclopentene-1-carboxylic acid?
5-(4-nonylphenoxy)cyclopentene-1-carboxylic acid has a molecular weight of 330.47 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nonylphenoxy)cyclopentene-1-carboxylic acid is sourced from PubChem (CID 123356304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).