(1S,2R)-2-methoxycyclohex-3-ene-1-carboxylic acid

C8H12O3 — CID 45084870

IUPAC(1S,2R)-2-methoxycyclohex-3-ene-1-carboxylic acid
SMILESCO[C@@H]1C=CCC[C@@H]1C(=O)O
InChIInChI=1S/C8H12O3/c1-11-7-5-3-2-4-6(7)8(9)10/h3,5-7H,2,4H2,1H3,(H,9,10)/t6-,7+/m0/s1
InChIKeyUMUKOZKPQJQIFR-NKWVEPMBSA-N
MW156.18 g/mol
LogP1.05
Rot. Bonds2

About (1S,2R)-2-methoxycyclohex-3-ene-1-carboxylic acid

(1S,2R)-2-methoxycyclohex-3-ene-1-carboxylic acid (PubChem CID 45084870) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (1S,2R)-2-methoxycyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R)-2-methoxycyclohex-3-ene-1-carboxylic acid
PubChem CID45084870
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(1S,2R)-2-methoxycyclohex-3-ene-1-carboxylic acid
SMILESCO[C@@H]1C=CCC[C@@H]1C(=O)O
InChIInChI=1S/C8H12O3/c1-11-7-5-3-2-4-6(7)8(9)10/h3,5-7H,2,4H2,1H3,(H,9,10)/t6-,7+/m0/s1
InChIKeyUMUKOZKPQJQIFR-NKWVEPMBSA-N
XLogP1.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-methoxycyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,2R)-2-methoxycyclohex-3-ene-1-carboxylic acid (CID 45084870) is (1S,2R)-2-methoxycyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,2R)-2-methoxycyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,2R)-2-methoxycyclohex-3-ene-1-carboxylic acid is CO[C@@H]1C=CCC[C@@H]1C(=O)O.
What is the InChIKey of (1S,2R)-2-methoxycyclohex-3-ene-1-carboxylic acid?
The InChIKey is UMUKOZKPQJQIFR-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H12O3/c1-11-7-5-3-2-4-6(7)8(9)10/h3,5-7H,2,4H2,1H3,(H,9,10)/t6-,7+/m0/s1.
What are the key properties of (1S,2R)-2-methoxycyclohex-3-ene-1-carboxylic acid?
(1S,2R)-2-methoxycyclohex-3-ene-1-carboxylic acid has a molecular weight of 156.18 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-methoxycyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 45084870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).