5-butyldodeca-3,4-dien-6-yne

C16H26 — CID 86172770

IUPAC5-butyldodeca-3,4-dien-6-yne
SMILESCCC=C=C(C#CCCCCC)CCCC
InChIInChI=1S/C16H26/c1-4-7-10-11-12-15-16(13-8-5-2)14-9-6-3/h8H,4-7,9-11,14H2,1-3H3
InChIKeyCPDKIBVIKULMDN-UHFFFAOYSA-N
MW218.38 g/mol
LogP5.25
Rot. Bonds7

About 5-butyldodeca-3,4-dien-6-yne

5-butyldodeca-3,4-dien-6-yne (PubChem CID 86172770) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is 5-butyldodeca-3,4-dien-6-yne.

Molecular Properties

Compound Name5-butyldodeca-3,4-dien-6-yne
PubChem CID86172770
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name5-butyldodeca-3,4-dien-6-yne
SMILESCCC=C=C(C#CCCCCC)CCCC
InChIInChI=1S/C16H26/c1-4-7-10-11-12-15-16(13-8-5-2)14-9-6-3/h8H,4-7,9-11,14H2,1-3H3
InChIKeyCPDKIBVIKULMDN-UHFFFAOYSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500218.38
LogP ≤ 55.25
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 5-butyldodeca-3,4-dien-6-yne?
The IUPAC name of 5-butyldodeca-3,4-dien-6-yne (CID 86172770) is 5-butyldodeca-3,4-dien-6-yne.
What is the SMILES notation for 5-butyldodeca-3,4-dien-6-yne?
The canonical SMILES for 5-butyldodeca-3,4-dien-6-yne is CCC=C=C(C#CCCCCC)CCCC.
What is the InChIKey of 5-butyldodeca-3,4-dien-6-yne?
The InChIKey is CPDKIBVIKULMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26/c1-4-7-10-11-12-15-16(13-8-5-2)14-9-6-3/h8H,4-7,9-11,14H2,1-3H3.
What are the key properties of 5-butyldodeca-3,4-dien-6-yne?
5-butyldodeca-3,4-dien-6-yne has a molecular weight of 218.38 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyldodeca-3,4-dien-6-yne is sourced from PubChem (CID 86172770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).