9-hexyl-6,8,9-trimethylhexadec-13-en-2-yne

C25H46 — CID 123234988

IUPAC9-hexyl-6,8,9-trimethylhexadec-13-en-2-yne
SMILESCC#CCCC(C)CC(C)C(C)(CCCC=CCC)CCCCCC
InChIInChI=1S/C25H46/c1-7-10-13-15-18-21-25(6,20-17-14-11-8-2)24(5)22-23(4)19-16-12-9-3/h10,13,23-24H,7-8,11,14-22H2,1-6H3
InChIKeyGGPOCZXTDZUVRY-UHFFFAOYSA-N
MW346.64 g/mol
LogP8.57
Rot. Bonds15

About 9-hexyl-6,8,9-trimethylhexadec-13-en-2-yne

9-hexyl-6,8,9-trimethylhexadec-13-en-2-yne (PubChem CID 123234988) has the molecular formula C25H46 and a molecular weight of 346.64 g/mol. Its IUPAC name is 9-hexyl-6,8,9-trimethylhexadec-13-en-2-yne.

Molecular Properties

Compound Name9-hexyl-6,8,9-trimethylhexadec-13-en-2-yne
PubChem CID123234988
Molecular FormulaC25H46
Molecular Weight346.64 g/mol
Exact Mass346.36
IUPAC Name9-hexyl-6,8,9-trimethylhexadec-13-en-2-yne
SMILESCC#CCCC(C)CC(C)C(C)(CCCC=CCC)CCCCCC
InChIInChI=1S/C25H46/c1-7-10-13-15-18-21-25(6,20-17-14-11-8-2)24(5)22-23(4)19-16-12-9-3/h10,13,23-24H,7-8,11,14-22H2,1-6H3
InChIKeyGGPOCZXTDZUVRY-UHFFFAOYSA-N
XLogP8.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.64
LogP ≤ 58.57
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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Related Compounds

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Botryococcene
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Talaropentaene
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Sobralene
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4,8,11,12,15-Pentamethylbicyclo[9.3.1]pentadeca-1(14),3,7-triene
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Frequently Asked Questions

What is the IUPAC name of 9-hexyl-6,8,9-trimethylhexadec-13-en-2-yne?
The IUPAC name of 9-hexyl-6,8,9-trimethylhexadec-13-en-2-yne (CID 123234988) is 9-hexyl-6,8,9-trimethylhexadec-13-en-2-yne.
What is the SMILES notation for 9-hexyl-6,8,9-trimethylhexadec-13-en-2-yne?
The canonical SMILES for 9-hexyl-6,8,9-trimethylhexadec-13-en-2-yne is CC#CCCC(C)CC(C)C(C)(CCCC=CCC)CCCCCC.
What is the InChIKey of 9-hexyl-6,8,9-trimethylhexadec-13-en-2-yne?
The InChIKey is GGPOCZXTDZUVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46/c1-7-10-13-15-18-21-25(6,20-17-14-11-8-2)24(5)22-23(4)19-16-12-9-3/h10,13,23-24H,7-8,11,14-22H2,1-6H3.
What are the key properties of 9-hexyl-6,8,9-trimethylhexadec-13-en-2-yne?
9-hexyl-6,8,9-trimethylhexadec-13-en-2-yne has a molecular weight of 346.64 g/mol, XLogP of 8.57, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hexyl-6,8,9-trimethylhexadec-13-en-2-yne is sourced from PubChem (CID 123234988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).