1-[4-(1,2-dimethoxyethyl)phenyl]cyclopentane-1-carboxylic acid

C16H22O4 — CID 117446147

IUPAC1-[4-(1,2-dimethoxyethyl)phenyl]cyclopentane-1-carboxylic acid
SMILESCOCC(OC)c1ccc(C2(C(=O)O)CCCC2)cc1
InChIInChI=1S/C16H22O4/c1-19-11-14(20-2)12-5-7-13(8-6-12)16(15(17)18)9-3-4-10-16/h5-8,14H,3-4,9-11H2,1-2H3,(H,17,18)
InChIKeyPLLLHUNERJHNHW-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.92
Rot. Bonds6

About 1-[4-(1,2-dimethoxyethyl)phenyl]cyclopentane-1-carboxylic acid

1-[4-(1,2-dimethoxyethyl)phenyl]cyclopentane-1-carboxylic acid (PubChem CID 117446147) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-[4-(1,2-dimethoxyethyl)phenyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1,2-dimethoxyethyl)phenyl]cyclopentane-1-carboxylic acid
PubChem CID117446147
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name1-[4-(1,2-dimethoxyethyl)phenyl]cyclopentane-1-carboxylic acid
SMILESCOCC(OC)c1ccc(C2(C(=O)O)CCCC2)cc1
InChIInChI=1S/C16H22O4/c1-19-11-14(20-2)12-5-7-13(8-6-12)16(15(17)18)9-3-4-10-16/h5-8,14H,3-4,9-11H2,1-2H3,(H,17,18)
InChIKeyPLLLHUNERJHNHW-UHFFFAOYSA-N
XLogP2.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 79567283
1-(4-ethoxyphenyl)cycloheptane-1-carboxylic acid
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CID 117318122
(1R)-1-[4-[(1S)-1,2-dimethoxyethyl]phenyl]ethanol
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1-[4-[4-(2-methoxyethoxymethyl)phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 90046930
1-(4-methylphenyl)cyclobutane-1-carboxylic acid
CID 23295038
1-[4-(1,2-dimethoxyethyl)phenyl]ethanol
CID 102543604
1-[4-(diethylamino)phenyl]cyclopentane-1-carboxylic acid
CID 117408044
1-[4-(2,2-dimethylpropyl)phenyl]cyclopentane-1-carboxylic acid
CID 117405474
N-(1-methoxypropan-2-yl)-1-phenylcyclobutane-1-carboxamide
CID 134057156
1-(3-methoxy-2-methylpropyl)-4-phenylpiperidine-4-carboxylic acid
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CID 117114147

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,2-dimethoxyethyl)phenyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[4-(1,2-dimethoxyethyl)phenyl]cyclopentane-1-carboxylic acid (CID 117446147) is 1-[4-(1,2-dimethoxyethyl)phenyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(1,2-dimethoxyethyl)phenyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[4-(1,2-dimethoxyethyl)phenyl]cyclopentane-1-carboxylic acid is COCC(OC)c1ccc(C2(C(=O)O)CCCC2)cc1.
What is the InChIKey of 1-[4-(1,2-dimethoxyethyl)phenyl]cyclopentane-1-carboxylic acid?
The InChIKey is PLLLHUNERJHNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-19-11-14(20-2)12-5-7-13(8-6-12)16(15(17)18)9-3-4-10-16/h5-8,14H,3-4,9-11H2,1-2H3,(H,17,18).
What are the key properties of 1-[4-(1,2-dimethoxyethyl)phenyl]cyclopentane-1-carboxylic acid?
1-[4-(1,2-dimethoxyethyl)phenyl]cyclopentane-1-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,2-dimethoxyethyl)phenyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117446147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).