7-methoxytrideca-5,8-diyne

C14H22O — CID 15892897

IUPAC7-methoxytrideca-5,8-diyne
SMILESCCCCC#CC(C#CCCCC)OC
InChIInChI=1S/C14H22O/c1-4-6-8-10-12-14(15-3)13-11-9-7-5-2/h14H,4-9H2,1-3H3
InChIKeyCHIFMDCXFHLPIE-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.39
Rot. Bonds5

About 7-methoxytrideca-5,8-diyne

7-methoxytrideca-5,8-diyne (PubChem CID 15892897) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 7-methoxytrideca-5,8-diyne.

Molecular Properties

Compound Name7-methoxytrideca-5,8-diyne
PubChem CID15892897
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name7-methoxytrideca-5,8-diyne
SMILESCCCCC#CC(C#CCCCC)OC
InChIInChI=1S/C14H22O/c1-4-6-8-10-12-14(15-3)13-11-9-7-5-2/h14H,4-9H2,1-3H3
InChIKeyCHIFMDCXFHLPIE-UHFFFAOYSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 7-methoxytrideca-5,8-diyne?
The IUPAC name of 7-methoxytrideca-5,8-diyne (CID 15892897) is 7-methoxytrideca-5,8-diyne.
What is the SMILES notation for 7-methoxytrideca-5,8-diyne?
The canonical SMILES for 7-methoxytrideca-5,8-diyne is CCCCC#CC(C#CCCCC)OC.
What is the InChIKey of 7-methoxytrideca-5,8-diyne?
The InChIKey is CHIFMDCXFHLPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-4-6-8-10-12-14(15-3)13-11-9-7-5-2/h14H,4-9H2,1-3H3.
What are the key properties of 7-methoxytrideca-5,8-diyne?
7-methoxytrideca-5,8-diyne has a molecular weight of 206.33 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxytrideca-5,8-diyne is sourced from PubChem (CID 15892897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).