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

C9H14O2 — CID 134979526

IUPAC(1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carbaldehyde
SMILESCO[C@H]1C=CC[C@H](C)[C@H]1C=O
InChIInChI=1S/C9H14O2/c1-7-4-3-5-9(11-2)8(7)6-10/h3,5-9H,4H2,1-2H3/t7-,8+,9-/m0/s1
InChIKeyVJXSJBOKYWOMAG-YIZRAAEISA-N
MW154.21 g/mol
LogP1.41
Rot. Bonds2

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

(1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carbaldehyde (PubChem CID 134979526) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carbaldehyde
PubChem CID134979526
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carbaldehyde
SMILESCO[C@H]1C=CC[C@H](C)[C@H]1C=O
InChIInChI=1S/C9H14O2/c1-7-4-3-5-9(11-2)8(7)6-10/h3,5-9H,4H2,1-2H3/t7-,8+,9-/m0/s1
InChIKeyVJXSJBOKYWOMAG-YIZRAAEISA-N
XLogP1.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carbaldehyde?
The IUPAC name of (1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carbaldehyde (CID 134979526) is (1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for (1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for (1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carbaldehyde is CO[C@H]1C=CC[C@H](C)[C@H]1C=O.
What is the InChIKey of (1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carbaldehyde?
The InChIKey is VJXSJBOKYWOMAG-YIZRAAEISA-N. The full InChI is InChI=1S/C9H14O2/c1-7-4-3-5-9(11-2)8(7)6-10/h3,5-9H,4H2,1-2H3/t7-,8+,9-/m0/s1.
What are the key properties of (1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carbaldehyde?
(1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carbaldehyde has a molecular weight of 154.21 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S)-2-methoxy-6-methylcyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 134979526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).