2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]acetic acid

C13H22O4 — CID 44603760

IUPAC2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]acetic acid
SMILESC[C@@H]1CCC[C@@H](CC(=O)O)[C@@]1(C)C1OCCO1
InChIInChI=1S/C13H22O4/c1-9-4-3-5-10(8-11(14)15)13(9,2)12-16-6-7-17-12/h9-10,12H,3-8H2,1-2H3,(H,14,15)/t9-,10+,13+/m1/s1
InChIKeyAUPGSNQAIKWAML-NRUUGDAUSA-N
MW242.31 g/mol
LogP2.28
Rot. Bonds3

About 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]acetic acid

2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]acetic acid (PubChem CID 44603760) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]acetic acid
PubChem CID44603760
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]acetic acid
SMILESC[C@@H]1CCC[C@@H](CC(=O)O)[C@@]1(C)C1OCCO1
InChIInChI=1S/C13H22O4/c1-9-4-3-5-10(8-11(14)15)13(9,2)12-16-6-7-17-12/h9-10,12H,3-8H2,1-2H3,(H,14,15)/t9-,10+,13+/m1/s1
InChIKeyAUPGSNQAIKWAML-NRUUGDAUSA-N
XLogP2.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]acetic acid with MolForge

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Related Compounds

ethyl 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]acetate
CID 102296573
8,8-Dimethyl-1,4-dioxaspiro[4.5]decane-7,9-dicarboxylic acid
CID 14263085
3-(Acetyloxymethyl)-2,2,6-trimethylcyclohexane-1-carboxylic acid
CID 21691281
Methyl 3-[2-(1,3-dioxolan-2-yl)cyclohexyl]propanoate
CID 22282058
3-(Acetyloxymethyl)-1,2,2,6-tetramethylcyclohexane-1-carboxylic acid
CID 57291526
4-(1,3-Dioxolan-2-yl)-2-ethylcyclopentane-1-carboxylic acid
CID 58557815
6-(1,3-Dioxolan-2-yl)-5-methylheptanoic acid
CID 67447583
cis-(1R,4R)-3-[3-(1,3-dioxolan-2-yl)propyl]-4-(hydroxymethyl)cyclohexane-1-carboxylic acid
CID 90203852
propyl (4S)-2-(2,2-dihydroxyethyl)-1,4-dimethylcyclohexane-1-carboxylate
CID 138546412
(7S,8R)-8-methyl-1,4-dioxaspiro[4.5]decane-7,8-dicarboxylic acid
CID 141837872
2-{1,4-Dioxaspiro[4.5]decan-8-yl}-2-methylpropanoic acid
CID 150239418
2-Carboxyoxyethyl 2-(3,3-dimethylcyclohexyl)propanoate
CID 155238092

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]acetic acid?
The IUPAC name of 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]acetic acid (CID 44603760) is 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]acetic acid?
The canonical SMILES for 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]acetic acid is C[C@@H]1CCC[C@@H](CC(=O)O)[C@@]1(C)C1OCCO1.
What is the InChIKey of 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]acetic acid?
The InChIKey is AUPGSNQAIKWAML-NRUUGDAUSA-N. The full InChI is InChI=1S/C13H22O4/c1-9-4-3-5-10(8-11(14)15)13(9,2)12-16-6-7-17-12/h9-10,12H,3-8H2,1-2H3,(H,14,15)/t9-,10+,13+/m1/s1.
What are the key properties of 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]acetic acid?
2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]acetic acid has a molecular weight of 242.31 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]acetic acid is sourced from PubChem (CID 44603760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).