9-methylidenepentadec-7-yne

C16H28 — CID 11816883

IUPAC9-methylidenepentadec-7-yne
SMILESC=C(C#CCCCCCC)CCCCCC
InChIInChI=1S/C16H28/c1-4-6-8-10-11-13-15-16(3)14-12-9-7-5-2/h3-12,14H2,1-2H3
InChIKeyONYQTHNBBFPVMN-UHFFFAOYSA-N
MW220.40 g/mol
LogP5.49
Rot. Bonds9

About 9-methylidenepentadec-7-yne

9-methylidenepentadec-7-yne (PubChem CID 11816883) has the molecular formula C16H28 and a molecular weight of 220.40 g/mol. Its IUPAC name is 9-methylidenepentadec-7-yne.

Molecular Properties

Compound Name9-methylidenepentadec-7-yne
PubChem CID11816883
Molecular FormulaC16H28
Molecular Weight220.40 g/mol
Exact Mass220.22
IUPAC Name9-methylidenepentadec-7-yne
SMILESC=C(C#CCCCCCC)CCCCCC
InChIInChI=1S/C16H28/c1-4-6-8-10-11-13-15-16(3)14-12-9-7-5-2/h3-12,14H2,1-2H3
InChIKeyONYQTHNBBFPVMN-UHFFFAOYSA-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 9-methylidenepentadec-7-yne?
The IUPAC name of 9-methylidenepentadec-7-yne (CID 11816883) is 9-methylidenepentadec-7-yne.
What is the SMILES notation for 9-methylidenepentadec-7-yne?
The canonical SMILES for 9-methylidenepentadec-7-yne is C=C(C#CCCCCCC)CCCCCC.
What is the InChIKey of 9-methylidenepentadec-7-yne?
The InChIKey is ONYQTHNBBFPVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28/c1-4-6-8-10-11-13-15-16(3)14-12-9-7-5-2/h3-12,14H2,1-2H3.
What are the key properties of 9-methylidenepentadec-7-yne?
9-methylidenepentadec-7-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 9-methylidenepentadec-7-yne is sourced from PubChem (CID 11816883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).