cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid

C8H12O4 — CID 13041474

IUPACcis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C8H12O4/c1-8(2)4(6(9)10)5(8)7(11)12-3/h4-5H,1-3H3,(H,9,10)/t4-,5+/m0/s1
InChIKeyLNIQYJXNDLAPKL-CRCLSJGQSA-N
MW172.18 g/mol
LogP0.52
Rot. Bonds2

About cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 13041474) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID13041474
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namecis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C8H12O4/c1-8(2)4(6(9)10)5(8)7(11)12-3/h4-5H,1-3H3,(H,9,10)/t4-,5+/m0/s1
InChIKeyLNIQYJXNDLAPKL-CRCLSJGQSA-N
XLogP0.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid (CID 13041474) is cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid is COC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is LNIQYJXNDLAPKL-CRCLSJGQSA-N. The full InChI is InChI=1S/C8H12O4/c1-8(2)4(6(9)10)5(8)7(11)12-3/h4-5H,1-3H3,(H,9,10)/t4-,5+/m0/s1.
What are the key properties of cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 172.18 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 13041474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).