2,2,3-trimethyl-3-(5-phenylpentoxycarbonyl)cyclopentane-1-carboxylic acid

C21H30O4 — CID 24837239

IUPAC2,2,3-trimethyl-3-(5-phenylpentoxycarbonyl)cyclopentane-1-carboxylic acid
SMILESCC1(C(=O)OCCCCCc2ccccc2)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C21H30O4/c1-20(2)17(18(22)23)13-14-21(20,3)19(24)25-15-9-5-8-12-16-10-6-4-7-11-16/h4,6-7,10-11,17H,5,8-9,12-15H2,1-3H3,(H,22,23)
InChIKeyNHJSTRPEDUDKLT-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.47
Rot. Bonds8

About 2,2,3-trimethyl-3-(5-phenylpentoxycarbonyl)cyclopentane-1-carboxylic acid

2,2,3-trimethyl-3-(5-phenylpentoxycarbonyl)cyclopentane-1-carboxylic acid (PubChem CID 24837239) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-(5-phenylpentoxycarbonyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-3-(5-phenylpentoxycarbonyl)cyclopentane-1-carboxylic acid
PubChem CID24837239
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name2,2,3-trimethyl-3-(5-phenylpentoxycarbonyl)cyclopentane-1-carboxylic acid
SMILESCC1(C(=O)OCCCCCc2ccccc2)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C21H30O4/c1-20(2)17(18(22)23)13-14-21(20,3)19(24)25-15-9-5-8-12-16-10-6-4-7-11-16/h4,6-7,10-11,17H,5,8-9,12-15H2,1-3H3,(H,22,23)
InChIKeyNHJSTRPEDUDKLT-UHFFFAOYSA-N
XLogP4.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tetrahydro-2,2-dimethyl-4-phenyl-2H-pyran-4-acetic acid
CID 2877764
3-Methyl-3-phenylglutaric acid
CID 77814
9,9-Fluorenedipropionic acid, diethyl ester
CID 33767
Diethyl 2,4-diphenylcyclobutane-1,3-dicarboxylate
CID 1142028
3-(Octyloxycarbonyl)-2,4-diphenylcyclobutanecarboxylic acid
CID 3114056
3-Phenyl-3-propylglutaric acid
CID 77816
2,2,3-Trimethyl-4-phenylcyclopentanecarboxylic acid
CID 4529220
Dimethyl 3-phenylglutarate
CID 4173488
3-[2-(4-Tert-butylphenyl)ethyl]pentanedioic acid
CID 892344
(2,2-Dimethyl-4-p-tolyl-tetrahydro-pyran-4-yl)-acetic acid
CID 2877791
3-Ethyl-3-phenylglutaric acid
CID 77815
methyl (1S,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982300

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-(5-phenylpentoxycarbonyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 2,2,3-trimethyl-3-(5-phenylpentoxycarbonyl)cyclopentane-1-carboxylic acid (CID 24837239) is 2,2,3-trimethyl-3-(5-phenylpentoxycarbonyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2,2,3-trimethyl-3-(5-phenylpentoxycarbonyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 2,2,3-trimethyl-3-(5-phenylpentoxycarbonyl)cyclopentane-1-carboxylic acid is CC1(C(=O)OCCCCCc2ccccc2)CCC(C(=O)O)C1(C)C.
What is the InChIKey of 2,2,3-trimethyl-3-(5-phenylpentoxycarbonyl)cyclopentane-1-carboxylic acid?
The InChIKey is NHJSTRPEDUDKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-20(2)17(18(22)23)13-14-21(20,3)19(24)25-15-9-5-8-12-16-10-6-4-7-11-16/h4,6-7,10-11,17H,5,8-9,12-15H2,1-3H3,(H,22,23).
What are the key properties of 2,2,3-trimethyl-3-(5-phenylpentoxycarbonyl)cyclopentane-1-carboxylic acid?
2,2,3-trimethyl-3-(5-phenylpentoxycarbonyl)cyclopentane-1-carboxylic acid has a molecular weight of 346.47 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-(5-phenylpentoxycarbonyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 24837239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).