(E)-hexadec-4-en-6-yne

C16H28 — CID 5365640

IUPAC(E)-hexadec-4-en-6-yne
SMILESCCC/C=C/C#CCCCCCCCCC
InChIInChI=1S/C16H28/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h7,9H,3-6,8,10,12,14-16H2,1-2H3/b9-7+
InChIKeyXZDCEQPWFZIZPQ-VQHVLOKHSA-N
MW220.40 g/mol
LogP5.49
Rot. Bonds9

About (E)-hexadec-4-en-6-yne

(E)-hexadec-4-en-6-yne (PubChem CID 5365640) has the molecular formula C16H28 and a molecular weight of 220.40 g/mol. Its IUPAC name is (E)-hexadec-4-en-6-yne.

Molecular Properties

Compound Name(E)-hexadec-4-en-6-yne
PubChem CID5365640
Molecular FormulaC16H28
Molecular Weight220.40 g/mol
Exact Mass220.22
IUPAC Name(E)-hexadec-4-en-6-yne
SMILESCCC/C=C/C#CCCCCCCCCC
InChIInChI=1S/C16H28/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h7,9H,3-6,8,10,12,14-16H2,1-2H3/b9-7+
InChIKeyXZDCEQPWFZIZPQ-VQHVLOKHSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500220.40
LogP ≤ 55.49
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 (E)-hexadec-4-en-6-yne?
The IUPAC name of (E)-hexadec-4-en-6-yne (CID 5365640) is (E)-hexadec-4-en-6-yne.
What is the SMILES notation for (E)-hexadec-4-en-6-yne?
The canonical SMILES for (E)-hexadec-4-en-6-yne is CCC/C=C/C#CCCCCCCCCC.
What is the InChIKey of (E)-hexadec-4-en-6-yne?
The InChIKey is XZDCEQPWFZIZPQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H28/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h7,9H,3-6,8,10,12,14-16H2,1-2H3/b9-7+.
What are the key properties of (E)-hexadec-4-en-6-yne?
(E)-hexadec-4-en-6-yne has a molecular weight of 220.40 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-hexadec-4-en-6-yne is sourced from PubChem (CID 5365640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).