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

C9H14O2 — CID 11062599

IUPAC(1R,2S)-2-methoxy-1-methylcyclohex-3-ene-1-carbaldehyde
SMILESCO[C@H]1C=CCC[C@@]1(C)C=O
InChIInChI=1S/C9H14O2/c1-9(7-10)6-4-3-5-8(9)11-2/h3,5,7-8H,4,6H2,1-2H3/t8-,9-/m0/s1
InChIKeySKYDAELNGJWNTN-IUCAKERBSA-N
MW154.21 g/mol
LogP1.56
Rot. Bonds2

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

(1R,2S)-2-methoxy-1-methylcyclohex-3-ene-1-carbaldehyde (PubChem CID 11062599) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (1R,2S)-2-methoxy-1-methylcyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name(1R,2S)-2-methoxy-1-methylcyclohex-3-ene-1-carbaldehyde
PubChem CID11062599
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(1R,2S)-2-methoxy-1-methylcyclohex-3-ene-1-carbaldehyde
SMILESCO[C@H]1C=CCC[C@@]1(C)C=O
InChIInChI=1S/C9H14O2/c1-9(7-10)6-4-3-5-8(9)11-2/h3,5,7-8H,4,6H2,1-2H3/t8-,9-/m0/s1
InChIKeySKYDAELNGJWNTN-IUCAKERBSA-N
XLogP1.56
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 ≤ 51.56
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)-2-methoxy-1-methylcyclohex-3-ene-1-carbaldehyde?
The IUPAC name of (1R,2S)-2-methoxy-1-methylcyclohex-3-ene-1-carbaldehyde (CID 11062599) is (1R,2S)-2-methoxy-1-methylcyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for (1R,2S)-2-methoxy-1-methylcyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for (1R,2S)-2-methoxy-1-methylcyclohex-3-ene-1-carbaldehyde is CO[C@H]1C=CCC[C@@]1(C)C=O.
What is the InChIKey of (1R,2S)-2-methoxy-1-methylcyclohex-3-ene-1-carbaldehyde?
The InChIKey is SKYDAELNGJWNTN-IUCAKERBSA-N. The full InChI is InChI=1S/C9H14O2/c1-9(7-10)6-4-3-5-8(9)11-2/h3,5,7-8H,4,6H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (1R,2S)-2-methoxy-1-methylcyclohex-3-ene-1-carbaldehyde?
(1R,2S)-2-methoxy-1-methylcyclohex-3-ene-1-carbaldehyde has a molecular weight of 154.21 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-methoxy-1-methylcyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 11062599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).