2-(3-methoxy-4-methylphenyl)spiro[3.3]heptane-2-carboxylic acid

C16H20O3 — CID 65009437

IUPAC2-(3-methoxy-4-methylphenyl)spiro[3.3]heptane-2-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CC3(CCC3)C2)ccc1C
InChIInChI=1S/C16H20O3/c1-11-4-5-12(8-13(11)19-2)16(14(17)18)9-15(10-16)6-3-7-15/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,17,18)
InChIKeyYOAKCDYIOPBKTN-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.29
Rot. Bonds3

About 2-(3-methoxy-4-methylphenyl)spiro[3.3]heptane-2-carboxylic acid

2-(3-methoxy-4-methylphenyl)spiro[3.3]heptane-2-carboxylic acid (PubChem CID 65009437) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-(3-methoxy-4-methylphenyl)spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxy-4-methylphenyl)spiro[3.3]heptane-2-carboxylic acid
PubChem CID65009437
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name2-(3-methoxy-4-methylphenyl)spiro[3.3]heptane-2-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CC3(CCC3)C2)ccc1C
InChIInChI=1S/C16H20O3/c1-11-4-5-12(8-13(11)19-2)16(14(17)18)9-15(10-16)6-3-7-15/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,17,18)
InChIKeyYOAKCDYIOPBKTN-UHFFFAOYSA-N
XLogP3.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methoxy-4-methylphenyl)cyclopropane-1-carboxylic acid
CID 16770133
1-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 16769454
2-(3-methoxyphenyl)spiro[3.3]heptane-2-carboxylic acid
CID 65009647
2-(2-methoxy-5-methylphenyl)spiro[3.4]octane-2-carboxylic acid
CID 65003014
[2-(3-methoxy-4-methylphenyl)spiro[3.4]octan-2-yl]methanamine
CID 65002969
1-[1-(3-methoxy-4-methylphenyl)cyclobutanecarbonyl]piperidine-4-carboxylic acid
CID 119349942
1-(3-ethoxy-4-methylphenyl)cyclopropane-1-carboxylic acid
CID 134547519
1-(3-methoxy-4-methylsulfonylphenyl)cyclobutane-1-carboxylic acid
CID 117457835
N-[[2-(3-methoxy-4-methylphenyl)spiro[3.4]octan-2-yl]methyl]ethanamine
CID 65003229
1-[1-(3-methoxy-4-methylphenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256385
1-[3-[(dimethylamino)methyl]-4-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117412824
1-(4-cyclopropyloxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117410191

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-methylphenyl)spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 2-(3-methoxy-4-methylphenyl)spiro[3.3]heptane-2-carboxylic acid (CID 65009437) is 2-(3-methoxy-4-methylphenyl)spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 2-(3-methoxy-4-methylphenyl)spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 2-(3-methoxy-4-methylphenyl)spiro[3.3]heptane-2-carboxylic acid is COc1cc(C2(C(=O)O)CC3(CCC3)C2)ccc1C.
What is the InChIKey of 2-(3-methoxy-4-methylphenyl)spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is YOAKCDYIOPBKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-11-4-5-12(8-13(11)19-2)16(14(17)18)9-15(10-16)6-3-7-15/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,17,18).
What are the key properties of 2-(3-methoxy-4-methylphenyl)spiro[3.3]heptane-2-carboxylic acid?
2-(3-methoxy-4-methylphenyl)spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 260.33 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-methylphenyl)spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 65009437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).