2-[(3,5-dimethylphenyl)methyl]cycloheptane-1-carboxylic acid

C17H24O2 — CID 81009445

IUPAC2-[(3,5-dimethylphenyl)methyl]cycloheptane-1-carboxylic acid
SMILESCc1cc(C)cc(CC2CCCCCC2C(=O)O)c1
InChIInChI=1S/C17H24O2/c1-12-8-13(2)10-14(9-12)11-15-6-4-3-5-7-16(15)17(18)19/h8-10,15-16H,3-7,11H2,1-2H3,(H,18,19)
InChIKeyDPVJOJGTGJKBQP-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.13
Rot. Bonds3

About 2-[(3,5-dimethylphenyl)methyl]cycloheptane-1-carboxylic acid

2-[(3,5-dimethylphenyl)methyl]cycloheptane-1-carboxylic acid (PubChem CID 81009445) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methyl]cycloheptane-1-carboxylic acid
PubChem CID81009445
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name2-[(3,5-dimethylphenyl)methyl]cycloheptane-1-carboxylic acid
SMILESCc1cc(C)cc(CC2CCCCCC2C(=O)O)c1
InChIInChI=1S/C17H24O2/c1-12-8-13(2)10-14(9-12)11-15-6-4-3-5-7-16(15)17(18)19/h8-10,15-16H,3-7,11H2,1-2H3,(H,18,19)
InChIKeyDPVJOJGTGJKBQP-UHFFFAOYSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

cis-(1R,2S)-2-[(4-hydroxy-3,5-diiodophenyl)methyl]cyclohexane-1-carboxylic acid
CID 76964833
2-[(4-ethylphenyl)methyl]cycloheptane-1-carboxylic acid
CID 81009224
cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid
CID 71363465
cis-(1S,2R)-2-[(3,5-dimethoxyphenyl)methyl]cyclopentane-1-carboxylic acid
CID 125472183
cis-(1S,2R)-2-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid
CID 57247235
2-[(2-chloro-4-methylphenyl)methyl]cyclopentane-1-carboxylic acid
CID 106870913
2-[(5-bromofuran-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 130877489
2-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid
CID 103042286
2-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid
CID 107058978
2-[(1,3-diethylpyrazol-5-yl)methyl]cyclohexane-1-carboxylic acid
CID 81008075
2-(cyclopentylmethyl)cycloheptane-1-carboxylic acid
CID 81020373
2-[(3,5-dimethylphenyl)methyl]cyclobutan-1-amine
CID 81013130

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 2-[(3,5-dimethylphenyl)methyl]cycloheptane-1-carboxylic acid (CID 81009445) is 2-[(3,5-dimethylphenyl)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methyl]cycloheptane-1-carboxylic acid is Cc1cc(C)cc(CC2CCCCCC2C(=O)O)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is DPVJOJGTGJKBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-12-8-13(2)10-14(9-12)11-15-6-4-3-5-7-16(15)17(18)19/h8-10,15-16H,3-7,11H2,1-2H3,(H,18,19).
What are the key properties of 2-[(3,5-dimethylphenyl)methyl]cycloheptane-1-carboxylic acid?
2-[(3,5-dimethylphenyl)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 260.38 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 81009445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).