1-[(3,4-dichlorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid

C15H18Cl2O2 — CID 65394071

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(Cc2ccc(Cl)c(Cl)c2)(C(=O)O)C1
InChIInChI=1S/C15H18Cl2O2/c1-10-3-2-6-15(8-10,14(18)19)9-11-4-5-12(16)13(17)7-11/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,18,19)
InChIKeyCPBCYJKTRCZMEK-UHFFFAOYSA-N
MW301.21 g/mol
LogP4.82
Rot. Bonds3

About 1-[(3,4-dichlorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid

1-[(3,4-dichlorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid (PubChem CID 65394071) has the molecular formula C15H18Cl2O2 and a molecular weight of 301.21 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid
PubChem CID65394071
Molecular FormulaC15H18Cl2O2
Molecular Weight301.21 g/mol
Exact Mass300.07
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(Cc2ccc(Cl)c(Cl)c2)(C(=O)O)C1
InChIInChI=1S/C15H18Cl2O2/c1-10-3-2-6-15(8-10,14(18)19)9-11-4-5-12(16)13(17)7-11/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,18,19)
InChIKeyCPBCYJKTRCZMEK-UHFFFAOYSA-N
XLogP4.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(4-bromophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid
CID 65392622
3-[(3,4-dichlorophenyl)methyl]oxane-3-carboxylic acid
CID 55150319
3-[(3,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 78991855
1-[(3-chloro-4-fluorophenyl)methyl]-3-ethylcyclopentane-1-carboxylic acid
CID 103041924
3-methyl-1-(2-pyridin-4-ylethyl)cyclohexane-1-carboxylic acid
CID 79425636
1-[(4-chlorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid
CID 65402506
3-methyl-1-(naphthalen-1-ylmethyl)cyclohexane-1-carboxylic acid
CID 65393655
1-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid
CID 65393451
1-[(4-chloro-3-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 165484489
1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carboxylic acid
CID 107889012
1-[(3,4-dichlorophenyl)methyl]-3-methylcyclopentane-1-carbonitrile
CID 65401049
1-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 107889008

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid (CID 65394071) is 1-[(3,4-dichlorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid is CC1CCCC(Cc2ccc(Cl)c(Cl)c2)(C(=O)O)C1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is CPBCYJKTRCZMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2O2/c1-10-3-2-6-15(8-10,14(18)19)9-11-4-5-12(16)13(17)7-11/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,18,19).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid?
1-[(3,4-dichlorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 301.21 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 65394071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).