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

C7H12O4 — CID 22817332

IUPACcis-(1R,3S)-3-(dihydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(O)O
InChIInChI=1S/C7H12O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-5,8-9H,1-2H3,(H,10,11)/t3-,4+/m1/s1
InChIKeyLOZOCAMBMLBGOG-DMTCNVIQSA-N
MW160.17 g/mol
LogP-0.35
Rot. Bonds2

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

cis-(1R,3S)-3-(dihydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 22817332) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is cis-(1R,3S)-3-(dihydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-(dihydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID22817332
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Namecis-(1R,3S)-3-(dihydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(O)O
InChIInChI=1S/C7H12O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-5,8-9H,1-2H3,(H,10,11)/t3-,4+/m1/s1
InChIKeyLOZOCAMBMLBGOG-DMTCNVIQSA-N
XLogP-0.35
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(dihydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-(dihydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 22817332) is cis-(1R,3S)-3-(dihydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-(dihydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-(dihydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(O)O.
What is the InChIKey of cis-(1R,3S)-3-(dihydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is LOZOCAMBMLBGOG-DMTCNVIQSA-N. The full InChI is InChI=1S/C7H12O4/c1-7(2)3(5(8)9)4(7)6(10)11/h3-5,8-9H,1-2H3,(H,10,11)/t3-,4+/m1/s1.
What are the key properties of cis-(1R,3S)-3-(dihydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-(dihydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 160.17 g/mol, XLogP of -0.35, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(dihydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 22817332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).