trans-(1S,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid

C7H12O2 — CID 70465845

IUPACtrans-(1S,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C7H12O2/c1-4-5(6(8)9)7(4,2)3/h4-5H,1-3H3,(H,8,9)/t4-,5-/m1/s1
InChIKeyDDZLZVXPBSNDAH-RFZPGFLSSA-N
MW128.17 g/mol
LogP1.36
Rot. Bonds1

About trans-(1S,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid

trans-(1S,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid (PubChem CID 70465845) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is trans-(1S,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid
PubChem CID70465845
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Nametrans-(1S,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C7H12O2/c1-4-5(6(8)9)7(4,2)3/h4-5H,1-3H3,(H,8,9)/t4-,5-/m1/s1
InChIKeyDDZLZVXPBSNDAH-RFZPGFLSSA-N
XLogP1.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

cis-(1R,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid
CID 55301010
propan-2-amine;(3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid
CID 54020889
(3S)-3-carboxy-2,2-dimethylcyclopropane-1-carboxylate
CID 59116134
1,2-dimethylcyclobutane-1,2,3,4-tetracarboxylic acid
CID 161314023
cis-(1R,3S)-3-(1-hydroxy-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102246219
trans-(1R,3S)-3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 15559668
trans-(1R,3S)-3-cyano-2,2-dimethylcyclopropane-1-carboxylic acid
CID 89186244
cis-(1S,3R)-3-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 178202726
cis-(1R,3S)-3-(dihydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 22817332
cis-(1S,3S)-3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 67120920
(1R,2S,3S)-1-chloro-3-methylcyclopropane-1,2-dicarboxylic acid
CID 131185774
3-(dichloromethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 20528815

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid (CID 70465845) is trans-(1S,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid is C[C@@H]1[C@H](C(=O)O)C1(C)C.
What is the InChIKey of trans-(1S,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid?
The InChIKey is DDZLZVXPBSNDAH-RFZPGFLSSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-5(6(8)9)7(4,2)3/h4-5H,1-3H3,(H,8,9)/t4-,5-/m1/s1.
What are the key properties of trans-(1S,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid?
trans-(1S,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid has a molecular weight of 128.17 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70465845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).