2-[(1S,3R)-3-formyl-2,2-dimethylcyclopropyl]acetic acid

C8H12O3 — CID 44631748

IUPAC2-[(1S,3R)-3-formyl-2,2-dimethylcyclopropyl]acetic acid
SMILESCC1(C)[C@H](C=O)[C@@H]1CC(=O)O
InChIInChI=1S/C8H12O3/c1-8(2)5(3-7(10)11)6(8)4-9/h4-6H,3H2,1-2H3,(H,10,11)/t5-,6+/m0/s1
InChIKeyUFJZZVVGUYTOSA-NTSWFWBYSA-N
MW156.18 g/mol
LogP0.93
Rot. Bonds3

About 2-[(1S,3R)-3-formyl-2,2-dimethylcyclopropyl]acetic acid

2-[(1S,3R)-3-formyl-2,2-dimethylcyclopropyl]acetic acid (PubChem CID 44631748) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 2-[(1S,3R)-3-formyl-2,2-dimethylcyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3R)-3-formyl-2,2-dimethylcyclopropyl]acetic acid
PubChem CID44631748
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name2-[(1S,3R)-3-formyl-2,2-dimethylcyclopropyl]acetic acid
SMILESCC1(C)[C@H](C=O)[C@@H]1CC(=O)O
InChIInChI=1S/C8H12O3/c1-8(2)5(3-7(10)11)6(8)4-9/h4-6H,3H2,1-2H3,(H,10,11)/t5-,6+/m0/s1
InChIKeyUFJZZVVGUYTOSA-NTSWFWBYSA-N
XLogP0.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropyl]acetic acid
CID 15965673
cis-(1S,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropane-1-carbaldehyde
CID 12835794
trans-(1R,3S)-3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 15559668
butanoic acid;trans-(1R,3R)-2,2,3-trimethylcyclopropane-1-carbaldehyde
CID 159504424
(3-formyl-2,2-dimethylcyclopropyl) hydrogen carbonate
CID 88661845
sodium 3-(carboxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 170695891
cis-(1R,3S)-3-(ethoxymethyl)-2,2-dimethylcyclopropane-1-carbaldehyde
CID 13457402
2,2-dimethyl-3-(methylperoxymethyl)cyclopropane-1-carbaldehyde
CID 23393208
2-[(1S,3S)-3-formyl-2,2-dimethylcyclobutyl]acetic acid
CID 100961637
2,2-dimethyl-3-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde
CID 13457405
trans-methoxymethyl (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 13272137
1-[3-[(E)-2-methoxyethenyl]-2,2-dimethylcyclopropyl]propan-2-one
CID 23451681

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-formyl-2,2-dimethylcyclopropyl]acetic acid?
The IUPAC name of 2-[(1S,3R)-3-formyl-2,2-dimethylcyclopropyl]acetic acid (CID 44631748) is 2-[(1S,3R)-3-formyl-2,2-dimethylcyclopropyl]acetic acid.
What is the SMILES notation for 2-[(1S,3R)-3-formyl-2,2-dimethylcyclopropyl]acetic acid?
The canonical SMILES for 2-[(1S,3R)-3-formyl-2,2-dimethylcyclopropyl]acetic acid is CC1(C)[C@H](C=O)[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(1S,3R)-3-formyl-2,2-dimethylcyclopropyl]acetic acid?
The InChIKey is UFJZZVVGUYTOSA-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H12O3/c1-8(2)5(3-7(10)11)6(8)4-9/h4-6H,3H2,1-2H3,(H,10,11)/t5-,6+/m0/s1.
What are the key properties of 2-[(1S,3R)-3-formyl-2,2-dimethylcyclopropyl]acetic acid?
2-[(1S,3R)-3-formyl-2,2-dimethylcyclopropyl]acetic acid has a molecular weight of 156.18 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-formyl-2,2-dimethylcyclopropyl]acetic acid is sourced from PubChem (CID 44631748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).