5-ethynyl-5-methoxy-6-(5-methylheptoxy)cyclohexa-1,3-diene

C17H26O2 — CID 87994688

IUPAC5-ethynyl-5-methoxy-6-(5-methylheptoxy)cyclohexa-1,3-diene
SMILESC#CC1(OC)C=CC=CC1OCCCCC(C)CC
InChIInChI=1S/C17H26O2/c1-5-15(3)11-8-10-14-19-16-12-7-9-13-17(16,6-2)18-4/h2,7,9,12-13,15-16H,5,8,10-11,14H2,1,3-4H3
InChIKeySDQSZDVLSHDRBY-UHFFFAOYSA-N
MW262.39 g/mol
LogP3.73
Rot. Bonds8

About 5-ethynyl-5-methoxy-6-(5-methylheptoxy)cyclohexa-1,3-diene

5-ethynyl-5-methoxy-6-(5-methylheptoxy)cyclohexa-1,3-diene (PubChem CID 87994688) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 5-ethynyl-5-methoxy-6-(5-methylheptoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-ethynyl-5-methoxy-6-(5-methylheptoxy)cyclohexa-1,3-diene
PubChem CID87994688
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name5-ethynyl-5-methoxy-6-(5-methylheptoxy)cyclohexa-1,3-diene
SMILESC#CC1(OC)C=CC=CC1OCCCCC(C)CC
InChIInChI=1S/C17H26O2/c1-5-15(3)11-8-10-14-19-16-12-7-9-13-17(16,6-2)18-4/h2,7,9,12-13,15-16H,5,8,10-11,14H2,1,3-4H3
InChIKeySDQSZDVLSHDRBY-UHFFFAOYSA-N
XLogP3.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-5-methoxy-6-(5-methylheptoxy)cyclohexa-1,3-diene?
The IUPAC name of 5-ethynyl-5-methoxy-6-(5-methylheptoxy)cyclohexa-1,3-diene (CID 87994688) is 5-ethynyl-5-methoxy-6-(5-methylheptoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 5-ethynyl-5-methoxy-6-(5-methylheptoxy)cyclohexa-1,3-diene?
The canonical SMILES for 5-ethynyl-5-methoxy-6-(5-methylheptoxy)cyclohexa-1,3-diene is C#CC1(OC)C=CC=CC1OCCCCC(C)CC.
What is the InChIKey of 5-ethynyl-5-methoxy-6-(5-methylheptoxy)cyclohexa-1,3-diene?
The InChIKey is SDQSZDVLSHDRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-5-15(3)11-8-10-14-19-16-12-7-9-13-17(16,6-2)18-4/h2,7,9,12-13,15-16H,5,8,10-11,14H2,1,3-4H3.
What are the key properties of 5-ethynyl-5-methoxy-6-(5-methylheptoxy)cyclohexa-1,3-diene?
5-ethynyl-5-methoxy-6-(5-methylheptoxy)cyclohexa-1,3-diene has a molecular weight of 262.39 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-5-methoxy-6-(5-methylheptoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 87994688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).