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

C8H12O4 — CID 15559668

IUPACtrans-(1R,3S)-3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1CC(=O)O
InChIInChI=1S/C8H12O4/c1-8(2)4(3-5(9)10)6(8)7(11)12/h4,6H,3H2,1-2H3,(H,9,10)(H,11,12)/t4-,6-/m0/s1
InChIKeyLTOCWJJBRJUVNV-NJGYIYPDSA-N
MW172.18 g/mol
LogP0.82
Rot. Bonds3

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

trans-(1R,3S)-3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 15559668) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is trans-(1R,3S)-3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID15559668
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Nametrans-(1R,3S)-3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1CC(=O)O
InChIInChI=1S/C8H12O4/c1-8(2)4(3-5(9)10)6(8)7(11)12/h4,6H,3H2,1-2H3,(H,9,10)(H,11,12)/t4-,6-/m0/s1
InChIKeyLTOCWJJBRJUVNV-NJGYIYPDSA-N
XLogP0.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1S,3S)-3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 67120920
sodium 3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 170695891
3-(ethoxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13457409
cis-(1S,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 70378229
2-[(1S,3R)-3-formyl-2,2-dimethylcyclopropyl]acetic acid
CID 44631748
2,2-dimethyl-3-(propoxymethyl)cyclopropane-1-carboxylic acid
CID 13457411
3-(cyclohexylmethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 130488372
3-(3-acetyloxypropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 174743906
2-[2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropyl]acetic acid
CID 15965673
cis-(1R,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid
CID 55301010
trans-(1S,3R)-2,2,3-trimethylcyclopropane-1-carboxylic acid
CID 70465845
trans-(1R,3S)-3-(2-chloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 22820052

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 15559668) is trans-(1R,3S)-3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1CC(=O)O.
What is the InChIKey of trans-(1R,3S)-3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is LTOCWJJBRJUVNV-NJGYIYPDSA-N. The full InChI is InChI=1S/C8H12O4/c1-8(2)4(3-5(9)10)6(8)7(11)12/h4,6H,3H2,1-2H3,(H,9,10)(H,11,12)/t4-,6-/m0/s1.
What are the key properties of trans-(1R,3S)-3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3S)-3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 172.18 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 15559668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).