7-ethyldodeca-1,8-diyne

C14H22 — CID 57163079

IUPAC7-ethyldodeca-1,8-diyne
SMILESC#CCCCCC(C#CCCC)CC
InChIInChI=1S/C14H22/c1-4-7-9-11-13-14(6-3)12-10-8-5-2/h1,14H,5-9,11,13H2,2-3H3
InChIKeySIZAWJLLAYIDPA-UHFFFAOYSA-N
MW190.33 g/mol
LogP4.01
Rot. Bonds6

About 7-ethyldodeca-1,8-diyne

7-ethyldodeca-1,8-diyne (PubChem CID 57163079) has the molecular formula C14H22 and a molecular weight of 190.33 g/mol. Its IUPAC name is 7-ethyldodeca-1,8-diyne.

Molecular Properties

Compound Name7-ethyldodeca-1,8-diyne
PubChem CID57163079
Molecular FormulaC14H22
Molecular Weight190.33 g/mol
Exact Mass190.17
IUPAC Name7-ethyldodeca-1,8-diyne
SMILESC#CCCCCC(C#CCCC)CC
InChIInChI=1S/C14H22/c1-4-7-9-11-13-14(6-3)12-10-8-5-2/h1,14H,5-9,11,13H2,2-3H3
InChIKeySIZAWJLLAYIDPA-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-ethyldodeca-1,8-diyne?
The IUPAC name of 7-ethyldodeca-1,8-diyne (CID 57163079) is 7-ethyldodeca-1,8-diyne.
What is the SMILES notation for 7-ethyldodeca-1,8-diyne?
The canonical SMILES for 7-ethyldodeca-1,8-diyne is C#CCCCCC(C#CCCC)CC.
What is the InChIKey of 7-ethyldodeca-1,8-diyne?
The InChIKey is SIZAWJLLAYIDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22/c1-4-7-9-11-13-14(6-3)12-10-8-5-2/h1,14H,5-9,11,13H2,2-3H3.
What are the key properties of 7-ethyldodeca-1,8-diyne?
7-ethyldodeca-1,8-diyne has a molecular weight of 190.33 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyldodeca-1,8-diyne is sourced from PubChem (CID 57163079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).