trans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid

C15H18O4 — CID 36688340

IUPACtrans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C15H18O4/c1-19-11-8-6-10(7-9-11)14(16)12-4-2-3-5-13(12)15(17)18/h6-9,12-13H,2-5H2,1H3,(H,17,18)/t12-,13-/m0/s1
InChIKeyMDVQAVHPOFZFQS-STQMWFEESA-N
MW262.31 g/mol
LogP2.77
Rot. Bonds4

About trans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid (PubChem CID 36688340) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is trans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid
PubChem CID36688340
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Nametrans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C15H18O4/c1-19-11-8-6-10(7-9-11)14(16)12-4-2-3-5-13(12)15(17)18/h6-9,12-13H,2-5H2,1H3,(H,17,18)/t12-,13-/m0/s1
InChIKeyMDVQAVHPOFZFQS-STQMWFEESA-N
XLogP2.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-phenoxybenzoyl)cyclohexane-1-carboxylic acid
CID 78068369
cis-(1R,2S)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 2725092
trans-(1R,2R)-2-(4-ethylbenzoyl)cyclohexane-1-carboxylic acid
CID 24722438
cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 91536738
2-(4-methoxyphenyl)sulfonylcyclohexane-1-carboxylic acid
CID 67614163
trans-(1S,2S)-2-[(4-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 774391
diethyl 2-[(1R,2R)-2-(4-methoxybenzoyl)cyclohexyl]propanedioate
CID 101041543
2-[4-(trifluoromethyl)benzoyl]cyclohexane-1-carboxylic acid
CID 69189577
(4-methoxyphenyl)-(oxan-2-yl)methanone
CID 62212790
2-(4-methoxybenzoyl)(113C)cyclohexan-1-one
CID 102598154
2-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103979010
2-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid
CID 54395284

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid (CID 36688340) is trans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid is COc1ccc(C(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1.
What is the InChIKey of trans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid?
The InChIKey is MDVQAVHPOFZFQS-STQMWFEESA-N. The full InChI is InChI=1S/C15H18O4/c1-19-11-8-6-10(7-9-11)14(16)12-4-2-3-5-13(12)15(17)18/h6-9,12-13H,2-5H2,1H3,(H,17,18)/t12-,13-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 36688340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).