2-(2-methoxy-5-methylphenyl)spiro[3.4]octane-2-carboxylic acid

C17H22O3 — CID 65003014

IUPAC2-(2-methoxy-5-methylphenyl)spiro[3.4]octane-2-carboxylic acid
SMILESCOc1ccc(C)cc1C1(C(=O)O)CC2(CCCC2)C1
InChIInChI=1S/C17H22O3/c1-12-5-6-14(20-2)13(9-12)17(15(18)19)10-16(11-17)7-3-4-8-16/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,18,19)
InChIKeyKKNPWJLNJGWAQO-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.68
Rot. Bonds3

About 2-(2-methoxy-5-methylphenyl)spiro[3.4]octane-2-carboxylic acid

2-(2-methoxy-5-methylphenyl)spiro[3.4]octane-2-carboxylic acid (PubChem CID 65003014) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-(2-methoxy-5-methylphenyl)spiro[3.4]octane-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-methoxy-5-methylphenyl)spiro[3.4]octane-2-carboxylic acid
PubChem CID65003014
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name2-(2-methoxy-5-methylphenyl)spiro[3.4]octane-2-carboxylic acid
SMILESCOc1ccc(C)cc1C1(C(=O)O)CC2(CCCC2)C1
InChIInChI=1S/C17H22O3/c1-12-5-6-14(20-2)13(9-12)17(15(18)19)10-16(11-17)7-3-4-8-16/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,18,19)
InChIKeyKKNPWJLNJGWAQO-UHFFFAOYSA-N
XLogP3.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methoxy-5-methylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 83487485
2-[1-(2-methoxy-5-methylphenyl)cyclohexyl]acetic acid
CID 82090822
2-(3-methoxy-4-methylphenyl)spiro[3.3]heptane-2-carboxylic acid
CID 65009437
1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid
CID 28937782
1-(2-methoxy-5-methylphenyl)-2-methylcyclopentane-1-carboxylic acid
CID 79679423
1-[(2-methoxy-5-methylphenyl)methyl]cyclooctane-1-carboxylic acid
CID 80609485
2-(2-methylphenyl)spiro[3.6]decane-2-carboxylic acid
CID 65007655
1-(2-methoxy-5-methylbenzoyl)-2-methylpiperidine-2-carboxylic acid
CID 104595293
1-(2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 23151680
1-(5-tert-butyl-2-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 82296346
1-(2,3-dimethoxy-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117379031
4-(2,5-dimethoxyphenyl)piperidine-4-carboxylic acid
CID 82091719

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-5-methylphenyl)spiro[3.4]octane-2-carboxylic acid?
The IUPAC name of 2-(2-methoxy-5-methylphenyl)spiro[3.4]octane-2-carboxylic acid (CID 65003014) is 2-(2-methoxy-5-methylphenyl)spiro[3.4]octane-2-carboxylic acid.
What is the SMILES notation for 2-(2-methoxy-5-methylphenyl)spiro[3.4]octane-2-carboxylic acid?
The canonical SMILES for 2-(2-methoxy-5-methylphenyl)spiro[3.4]octane-2-carboxylic acid is COc1ccc(C)cc1C1(C(=O)O)CC2(CCCC2)C1.
What is the InChIKey of 2-(2-methoxy-5-methylphenyl)spiro[3.4]octane-2-carboxylic acid?
The InChIKey is KKNPWJLNJGWAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-12-5-6-14(20-2)13(9-12)17(15(18)19)10-16(11-17)7-3-4-8-16/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,18,19).
What are the key properties of 2-(2-methoxy-5-methylphenyl)spiro[3.4]octane-2-carboxylic acid?
2-(2-methoxy-5-methylphenyl)spiro[3.4]octane-2-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-methylphenyl)spiro[3.4]octane-2-carboxylic acid is sourced from PubChem (CID 65003014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).