trans-(1R,2R)-2-[4-(acetyloxymethyl)phenyl]cyclohexane-1-carboxylic acid

C16H20O4 — CID 59111315

IUPACtrans-(1R,2R)-2-[4-(acetyloxymethyl)phenyl]cyclohexane-1-carboxylic acid
SMILESCC(=O)OCc1ccc([C@@H]2CCCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C16H20O4/c1-11(17)20-10-12-6-8-13(9-7-12)14-4-2-3-5-15(14)16(18)19/h6-9,14-15H,2-5,10H2,1H3,(H,18,19)/t14-,15+/m0/s1
InChIKeyHTAWPCPXXDJPII-LSDHHAIUSA-N
MW276.33 g/mol
LogP3.11
Rot. Bonds4

About trans-(1R,2R)-2-[4-(acetyloxymethyl)phenyl]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[4-(acetyloxymethyl)phenyl]cyclohexane-1-carboxylic acid (PubChem CID 59111315) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-(acetyloxymethyl)phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-(acetyloxymethyl)phenyl]cyclohexane-1-carboxylic acid
PubChem CID59111315
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Nametrans-(1R,2R)-2-[4-(acetyloxymethyl)phenyl]cyclohexane-1-carboxylic acid
SMILESCC(=O)OCc1ccc([C@@H]2CCCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C16H20O4/c1-11(17)20-10-12-6-8-13(9-7-12)14-4-2-3-5-15(14)16(18)19/h6-9,14-15H,2-5,10H2,1H3,(H,18,19)/t14-,15+/m0/s1
InChIKeyHTAWPCPXXDJPII-LSDHHAIUSA-N
XLogP3.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,2R)-2-[4-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]cyclohexane-1-carboxylic acid
CID 59111319
[4-[[2-methyl-3-(4-methylphenyl)cyclohexyl]oxymethyl]phenyl]methyl acetate
CID 142025258
trans-(1R,2R)-2-(4-methylphenyl)cyclohexane-1-carboxylic acid
CID 54256967
cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 91536738
2-[4-(2-oxopropanoyl)phenyl]cyclohexane-1-carboxylic acid
CID 68735067
trans-(1R,2R)-2-(4-bromophenyl)cyclohexane-1-carboxylic acid
CID 71385887
2-[4-(hydroxymethyl)phenyl]cyclohexane-1-carboxamide
CID 141048660
benzyl acetate
CID 8785
trans-(1R,2S)-2-(acetyloxymethyl)cyclohexane-1-carboxylic acid
CID 139948026
2-(6-methyl-3-pyridinyl)cyclohexane-1-carboxylic acid
CID 81008761
2-(4-nitrophenyl)cycloheptane-1-carboxylic acid
CID 82246550
ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-(acetyloxymethyl)phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-(acetyloxymethyl)phenyl]cyclohexane-1-carboxylic acid (CID 59111315) is trans-(1R,2R)-2-[4-(acetyloxymethyl)phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-(acetyloxymethyl)phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-(acetyloxymethyl)phenyl]cyclohexane-1-carboxylic acid is CC(=O)OCc1ccc([C@@H]2CCCC[C@H]2C(=O)O)cc1.
What is the InChIKey of trans-(1R,2R)-2-[4-(acetyloxymethyl)phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is HTAWPCPXXDJPII-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H20O4/c1-11(17)20-10-12-6-8-13(9-7-12)14-4-2-3-5-15(14)16(18)19/h6-9,14-15H,2-5,10H2,1H3,(H,18,19)/t14-,15+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[4-(acetyloxymethyl)phenyl]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[4-(acetyloxymethyl)phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 276.33 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-(acetyloxymethyl)phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59111315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).