trans-(1R,2S)-2-(acetyloxymethyl)cyclohexane-1-carboxylic acid

C10H16O4 — CID 139948026

IUPACtrans-(1R,2S)-2-(acetyloxymethyl)cyclohexane-1-carboxylic acid
SMILESCC(=O)OC[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C10H16O4/c1-7(11)14-6-8-4-2-3-5-9(8)10(12)13/h8-9H,2-6H2,1H3,(H,12,13)/t8-,9-/m1/s1
InChIKeyMWVKZUMHORXTBV-RKDXNWHRSA-N
MW200.23 g/mol
LogP1.44
Rot. Bonds3

About trans-(1R,2S)-2-(acetyloxymethyl)cyclohexane-1-carboxylic acid

trans-(1R,2S)-2-(acetyloxymethyl)cyclohexane-1-carboxylic acid (PubChem CID 139948026) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is trans-(1R,2S)-2-(acetyloxymethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(acetyloxymethyl)cyclohexane-1-carboxylic acid
PubChem CID139948026
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nametrans-(1R,2S)-2-(acetyloxymethyl)cyclohexane-1-carboxylic acid
SMILESCC(=O)OC[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C10H16O4/c1-7(11)14-6-8-4-2-3-5-9(8)10(12)13/h8-9H,2-6H2,1H3,(H,12,13)/t8-,9-/m1/s1
InChIKeyMWVKZUMHORXTBV-RKDXNWHRSA-N
XLogP1.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2S)-2-hydroxycyclopentyl]methyl acetate
CID 10986511
[(1S,2S)-2-ethylcyclopentyl]methyl acetate
CID 91697713
acetic acid;cyclohexane-1,2-dicarboxylic acid
CID 66603349
(2S)-2-ethylcyclopentane-1-carboxylic acid
CID 59114270
cis-(1S,2S)-2-(fluoromethyl)cyclohexane-1-carboxylic acid
CID 96581669
[2-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 18956888
trans-(1S,2R)-2-[(dimethylamino)methyl]cyclohexane-1-carboxylic acid
CID 145395448
trans-(1R,2R)-2-[4-(acetyloxymethyl)phenyl]cyclohexane-1-carboxylic acid
CID 59111315
[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl acetate
CID 134129812
[3-[2-(acetyloxymethyl)cyclohexyl]cyclopentyl]methyl acetate
CID 143870010
2-(cyclopentylmethyl)cycloheptane-1-carboxylic acid
CID 81020373
[(1R,2R,4S)-2,4-dimethylcyclohexyl]methyl acetate
CID 7367089

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(acetyloxymethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-(acetyloxymethyl)cyclohexane-1-carboxylic acid (CID 139948026) is trans-(1R,2S)-2-(acetyloxymethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-(acetyloxymethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-(acetyloxymethyl)cyclohexane-1-carboxylic acid is CC(=O)OC[C@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2S)-2-(acetyloxymethyl)cyclohexane-1-carboxylic acid?
The InChIKey is MWVKZUMHORXTBV-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H16O4/c1-7(11)14-6-8-4-2-3-5-9(8)10(12)13/h8-9H,2-6H2,1H3,(H,12,13)/t8-,9-/m1/s1.
What are the key properties of trans-(1R,2S)-2-(acetyloxymethyl)cyclohexane-1-carboxylic acid?
trans-(1R,2S)-2-(acetyloxymethyl)cyclohexane-1-carboxylic acid has a molecular weight of 200.23 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-(acetyloxymethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 139948026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).