(1R,6S)-6-methoxycarbonyl-6-methylcyclohex-3-ene-1-carboxylic acid

C10H14O4 — CID 14189885

IUPAC(1R,6S)-6-methoxycarbonyl-6-methylcyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)[C@@]1(C)CC=CC[C@H]1C(=O)O
InChIInChI=1S/C10H14O4/c1-10(9(13)14-2)6-4-3-5-7(10)8(11)12/h3-4,7H,5-6H2,1-2H3,(H,11,12)/t7-,10-/m0/s1
InChIKeyJKIRFSISUPVIHR-XVKPBYJWSA-N
MW198.22 g/mol
LogP1.22
Rot. Bonds2

About (1R,6S)-6-methoxycarbonyl-6-methylcyclohex-3-ene-1-carboxylic acid

(1R,6S)-6-methoxycarbonyl-6-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 14189885) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1R,6S)-6-methoxycarbonyl-6-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-methoxycarbonyl-6-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID14189885
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1R,6S)-6-methoxycarbonyl-6-methylcyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)[C@@]1(C)CC=CC[C@H]1C(=O)O
InChIInChI=1S/C10H14O4/c1-10(9(13)14-2)6-4-3-5-7(10)8(11)12/h3-4,7H,5-6H2,1-2H3,(H,11,12)/t7-,10-/m0/s1
InChIKeyJKIRFSISUPVIHR-XVKPBYJWSA-N
XLogP1.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1R,6S)-6-methoxycarbonyl-6-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-methoxycarbonyl-6-methylcyclohex-3-ene-1-carboxylic acid (CID 14189885) is (1R,6S)-6-methoxycarbonyl-6-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-methoxycarbonyl-6-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-methoxycarbonyl-6-methylcyclohex-3-ene-1-carboxylic acid is COC(=O)[C@@]1(C)CC=CC[C@H]1C(=O)O.
What is the InChIKey of (1R,6S)-6-methoxycarbonyl-6-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is JKIRFSISUPVIHR-XVKPBYJWSA-N. The full InChI is InChI=1S/C10H14O4/c1-10(9(13)14-2)6-4-3-5-7(10)8(11)12/h3-4,7H,5-6H2,1-2H3,(H,11,12)/t7-,10-/m0/s1.
What are the key properties of (1R,6S)-6-methoxycarbonyl-6-methylcyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-methoxycarbonyl-6-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-methoxycarbonyl-6-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 14189885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).