2-(1-tert-butylcyclopentyl)oxycarbonylbenzoic acid

C17H22O4 — CID 139996064

IUPAC2-(1-tert-butylcyclopentyl)oxycarbonylbenzoic acid
SMILESCC(C)(C)C1(OC(=O)c2ccccc2C(=O)O)CCCC1
InChIInChI=1S/C17H22O4/c1-16(2,3)17(10-6-7-11-17)21-15(20)13-9-5-4-8-12(13)14(18)19/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,18,19)
InChIKeyFKKZNAQNXMPAAN-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.90
Rot. Bonds3

About 2-(1-tert-butylcyclopentyl)oxycarbonylbenzoic acid

2-(1-tert-butylcyclopentyl)oxycarbonylbenzoic acid (PubChem CID 139996064) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-(1-tert-butylcyclopentyl)oxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-(1-tert-butylcyclopentyl)oxycarbonylbenzoic acid
PubChem CID139996064
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name2-(1-tert-butylcyclopentyl)oxycarbonylbenzoic acid
SMILESCC(C)(C)C1(OC(=O)c2ccccc2C(=O)O)CCCC1
InChIInChI=1S/C17H22O4/c1-16(2,3)17(10-6-7-11-17)21-15(20)13-9-5-4-8-12(13)14(18)19/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,18,19)
InChIKeyFKKZNAQNXMPAAN-UHFFFAOYSA-N
XLogP3.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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phthalic acid;toluene
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2-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylbenzoic acid
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CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
2-[1-(1-fluoroethyl)cyclopentyl]benzoic acid
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CID 174469049

Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butylcyclopentyl)oxycarbonylbenzoic acid?
The IUPAC name of 2-(1-tert-butylcyclopentyl)oxycarbonylbenzoic acid (CID 139996064) is 2-(1-tert-butylcyclopentyl)oxycarbonylbenzoic acid.
What is the SMILES notation for 2-(1-tert-butylcyclopentyl)oxycarbonylbenzoic acid?
The canonical SMILES for 2-(1-tert-butylcyclopentyl)oxycarbonylbenzoic acid is CC(C)(C)C1(OC(=O)c2ccccc2C(=O)O)CCCC1.
What is the InChIKey of 2-(1-tert-butylcyclopentyl)oxycarbonylbenzoic acid?
The InChIKey is FKKZNAQNXMPAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-16(2,3)17(10-6-7-11-17)21-15(20)13-9-5-4-8-12(13)14(18)19/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,18,19).
What are the key properties of 2-(1-tert-butylcyclopentyl)oxycarbonylbenzoic acid?
2-(1-tert-butylcyclopentyl)oxycarbonylbenzoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butylcyclopentyl)oxycarbonylbenzoic acid is sourced from PubChem (CID 139996064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).