5-methoxy-6-(6-methylhept-2-en-2-yl)cyclohex-3-yne-1-carbaldehyde

C16H24O2 — CID 173179052

IUPAC5-methoxy-6-(6-methylhept-2-en-2-yl)cyclohex-3-yne-1-carbaldehyde
SMILESCOC1C#CCC(C=O)C1C(C)=CCCC(C)C
InChIInChI=1S/C16H24O2/c1-12(2)7-5-8-13(3)16-14(11-17)9-6-10-15(16)18-4/h8,11-12,14-16H,5,7,9H2,1-4H3
InChIKeyXNXWNMHXXGWTKM-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.22
Rot. Bonds6

About 5-methoxy-6-(6-methylhept-2-en-2-yl)cyclohex-3-yne-1-carbaldehyde

5-methoxy-6-(6-methylhept-2-en-2-yl)cyclohex-3-yne-1-carbaldehyde (PubChem CID 173179052) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 5-methoxy-6-(6-methylhept-2-en-2-yl)cyclohex-3-yne-1-carbaldehyde.

Molecular Properties

Compound Name5-methoxy-6-(6-methylhept-2-en-2-yl)cyclohex-3-yne-1-carbaldehyde
PubChem CID173179052
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name5-methoxy-6-(6-methylhept-2-en-2-yl)cyclohex-3-yne-1-carbaldehyde
SMILESCOC1C#CCC(C=O)C1C(C)=CCCC(C)C
InChIInChI=1S/C16H24O2/c1-12(2)7-5-8-13(3)16-14(11-17)9-6-10-15(16)18-4/h8,11-12,14-16H,5,7,9H2,1-4H3
InChIKeyXNXWNMHXXGWTKM-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.22
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-(6-methylhept-2-en-2-yl)cyclohex-3-yne-1-carbaldehyde?
The IUPAC name of 5-methoxy-6-(6-methylhept-2-en-2-yl)cyclohex-3-yne-1-carbaldehyde (CID 173179052) is 5-methoxy-6-(6-methylhept-2-en-2-yl)cyclohex-3-yne-1-carbaldehyde.
What is the SMILES notation for 5-methoxy-6-(6-methylhept-2-en-2-yl)cyclohex-3-yne-1-carbaldehyde?
The canonical SMILES for 5-methoxy-6-(6-methylhept-2-en-2-yl)cyclohex-3-yne-1-carbaldehyde is COC1C#CCC(C=O)C1C(C)=CCCC(C)C.
What is the InChIKey of 5-methoxy-6-(6-methylhept-2-en-2-yl)cyclohex-3-yne-1-carbaldehyde?
The InChIKey is XNXWNMHXXGWTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-12(2)7-5-8-13(3)16-14(11-17)9-6-10-15(16)18-4/h8,11-12,14-16H,5,7,9H2,1-4H3.
What are the key properties of 5-methoxy-6-(6-methylhept-2-en-2-yl)cyclohex-3-yne-1-carbaldehyde?
5-methoxy-6-(6-methylhept-2-en-2-yl)cyclohex-3-yne-1-carbaldehyde has a molecular weight of 248.37 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-(6-methylhept-2-en-2-yl)cyclohex-3-yne-1-carbaldehyde is sourced from PubChem (CID 173179052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).