trans-(1R,2R)-2-(4-ethylbenzoyl)cyclohexane-1-carboxylic acid

C16H20O3 — CID 24722438

IUPACtrans-(1R,2R)-2-(4-ethylbenzoyl)cyclohexane-1-carboxylic acid
SMILESCCc1ccc(C(=O)[C@@H]2CCCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C16H20O3/c1-2-11-7-9-12(10-8-11)15(17)13-5-3-4-6-14(13)16(18)19/h7-10,13-14H,2-6H2,1H3,(H,18,19)/t13-,14-/m1/s1
InChIKeyQDQFMUNMHVYHFQ-ZIAGYGMSSA-N
MW260.33 g/mol
LogP3.32
Rot. Bonds4

About trans-(1R,2R)-2-(4-ethylbenzoyl)cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-(4-ethylbenzoyl)cyclohexane-1-carboxylic acid (PubChem CID 24722438) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is trans-(1R,2R)-2-(4-ethylbenzoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(4-ethylbenzoyl)cyclohexane-1-carboxylic acid
PubChem CID24722438
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Nametrans-(1R,2R)-2-(4-ethylbenzoyl)cyclohexane-1-carboxylic acid
SMILESCCc1ccc(C(=O)[C@@H]2CCCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C16H20O3/c1-2-11-7-9-12(10-8-11)15(17)13-5-3-4-6-14(13)16(18)19/h7-10,13-14H,2-6H2,1H3,(H,18,19)/t13-,14-/m1/s1
InChIKeyQDQFMUNMHVYHFQ-ZIAGYGMSSA-N
XLogP3.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-ethylphenyl)-(2-phenylcyclohexyl)methanone
CID 144802014
cis-(1R,2S)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 2725092
trans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid
CID 36688340
cis-(1R,2S)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 853832
2-[(4-ethylphenyl)methyl]cycloheptane-1-carboxylic acid
CID 81009224
2-(4-chlorobenzoyl)cyclopentane-1-carboxylic acid
CID 53411598
2-[4-(trifluoromethyl)benzoyl]cyclohexane-1-carboxylic acid
CID 69189577
2-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975159
(4-ethylphenyl)-(4-methylcyclohexyl)methanone
CID 63409487
2-(4-phenoxybenzoyl)cyclohexane-1-carboxylic acid
CID 78068369
2-[4-[4-[(4-ethylphenyl)carbamoylamino]phenyl]benzoyl]cyclopropane-1-carboxylic acid
CID 68967095
2-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid
CID 54395284

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(4-ethylbenzoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-(4-ethylbenzoyl)cyclohexane-1-carboxylic acid (CID 24722438) is trans-(1R,2R)-2-(4-ethylbenzoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-(4-ethylbenzoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-(4-ethylbenzoyl)cyclohexane-1-carboxylic acid is CCc1ccc(C(=O)[C@@H]2CCCC[C@H]2C(=O)O)cc1.
What is the InChIKey of trans-(1R,2R)-2-(4-ethylbenzoyl)cyclohexane-1-carboxylic acid?
The InChIKey is QDQFMUNMHVYHFQ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H20O3/c1-2-11-7-9-12(10-8-11)15(17)13-5-3-4-6-14(13)16(18)19/h7-10,13-14H,2-6H2,1H3,(H,18,19)/t13-,14-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(4-ethylbenzoyl)cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-(4-ethylbenzoyl)cyclohexane-1-carboxylic acid has a molecular weight of 260.33 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(4-ethylbenzoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24722438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).