3,5,14-trimethylhexadec-4-en-9-yne

C19H34 — CID 123162279

IUPAC3,5,14-trimethylhexadec-4-en-9-yne
SMILESCCC(C)C=C(C)CCCC#CCCCC(C)CC
InChIInChI=1S/C19H34/c1-6-17(3)14-12-10-8-9-11-13-15-19(5)16-18(4)7-2/h16-18H,6-7,10-15H2,1-5H3
InChIKeyFJGIMQMHMGWAGE-UHFFFAOYSA-N
MW262.48 g/mol
LogP6.37
Rot. Bonds9

About 3,5,14-trimethylhexadec-4-en-9-yne

3,5,14-trimethylhexadec-4-en-9-yne (PubChem CID 123162279) has the molecular formula C19H34 and a molecular weight of 262.48 g/mol. Its IUPAC name is 3,5,14-trimethylhexadec-4-en-9-yne.

Molecular Properties

Compound Name3,5,14-trimethylhexadec-4-en-9-yne
PubChem CID123162279
Molecular FormulaC19H34
Molecular Weight262.48 g/mol
Exact Mass262.27
IUPAC Name3,5,14-trimethylhexadec-4-en-9-yne
SMILESCCC(C)C=C(C)CCCC#CCCCC(C)CC
InChIInChI=1S/C19H34/c1-6-17(3)14-12-10-8-9-11-13-15-19(5)16-18(4)7-2/h16-18H,6-7,10-15H2,1-5H3
InChIKeyFJGIMQMHMGWAGE-UHFFFAOYSA-N
XLogP6.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.48
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5,14-trimethylhexadec-4-en-9-yne?
The IUPAC name of 3,5,14-trimethylhexadec-4-en-9-yne (CID 123162279) is 3,5,14-trimethylhexadec-4-en-9-yne.
What is the SMILES notation for 3,5,14-trimethylhexadec-4-en-9-yne?
The canonical SMILES for 3,5,14-trimethylhexadec-4-en-9-yne is CCC(C)C=C(C)CCCC#CCCCC(C)CC.
What is the InChIKey of 3,5,14-trimethylhexadec-4-en-9-yne?
The InChIKey is FJGIMQMHMGWAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34/c1-6-17(3)14-12-10-8-9-11-13-15-19(5)16-18(4)7-2/h16-18H,6-7,10-15H2,1-5H3.
What are the key properties of 3,5,14-trimethylhexadec-4-en-9-yne?
3,5,14-trimethylhexadec-4-en-9-yne has a molecular weight of 262.48 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,14-trimethylhexadec-4-en-9-yne is sourced from PubChem (CID 123162279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).