methyl (1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carboxylate

C10H16O3 — CID 134991242

IUPACmethyl (1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](OC)C=CC[C@@H]1C
InChIInChI=1S/C10H16O3/c1-7-5-4-6-8(12-2)9(7)10(11)13-3/h4,6-9H,5H2,1-3H3/t7-,8-,9+/m0/s1
InChIKeyAGCKRENYOKIQEY-XHNCKOQMSA-N
MW184.23 g/mol
LogP1.39
Rot. Bonds2

About methyl (1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carboxylate

methyl (1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carboxylate (PubChem CID 134991242) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl (1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carboxylate
PubChem CID134991242
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl (1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](OC)C=CC[C@@H]1C
InChIInChI=1S/C10H16O3/c1-7-5-4-6-8(12-2)9(7)10(11)13-3/h4,6-9H,5H2,1-3H3/t7-,8-,9+/m0/s1
InChIKeyAGCKRENYOKIQEY-XHNCKOQMSA-N
XLogP1.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.39
H-Bond Donors ≤ 50
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 methyl (1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carboxylate (CID 134991242) is methyl (1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1[C@@H](OC)C=CC[C@@H]1C.
What is the InChIKey of methyl (1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is AGCKRENYOKIQEY-XHNCKOQMSA-N. The full InChI is InChI=1S/C10H16O3/c1-7-5-4-6-8(12-2)9(7)10(11)13-3/h4,6-9H,5H2,1-3H3/t7-,8-,9+/m0/s1.
What are the key properties of methyl (1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carboxylate?
methyl (1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 184.23 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134991242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).