heptatriaconta-1,36-diyne

C37H68 — CID 58527209

IUPACheptatriaconta-1,36-diyne
SMILESC#CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC#C
InChIInChI=1S/C37H68/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h1-2H,5-37H2
InChIKeyNVRZPYNHEAYHJG-UHFFFAOYSA-N
MW512.95 g/mol
LogP13.13
Rot. Bonds32

About heptatriaconta-1,36-diyne

heptatriaconta-1,36-diyne (PubChem CID 58527209) has the molecular formula C37H68 and a molecular weight of 512.95 g/mol. Its IUPAC name is heptatriaconta-1,36-diyne.

Molecular Properties

Compound Nameheptatriaconta-1,36-diyne
PubChem CID58527209
Molecular FormulaC37H68
Molecular Weight512.95 g/mol
Exact Mass512.53
IUPAC Nameheptatriaconta-1,36-diyne
SMILESC#CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC#C
InChIInChI=1S/C37H68/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h1-2H,5-37H2
InChIKeyNVRZPYNHEAYHJG-UHFFFAOYSA-N
XLogP13.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds32
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.95
LogP ≤ 513.13
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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Related Compounds

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CID 13119526
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oct-1-yne
CID 19597608
hexadec-15-yn-1-ol
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8-fluorooct-1-yne
CID 9854
CID 172706336
CID 172706336
19,19-dichlorononadec-1-yne
CID 88635184
9,9-dimethyldec-1-yne
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N-methyl-N-oct-7-ynyloct-7-yn-1-amine
CID 170134765
N-methylhept-6-yn-1-amine
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16,16,16-trifluorohexadec-1-yne
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Frequently Asked Questions

What is the IUPAC name of heptatriaconta-1,36-diyne?
The IUPAC name of heptatriaconta-1,36-diyne (CID 58527209) is heptatriaconta-1,36-diyne.
What is the SMILES notation for heptatriaconta-1,36-diyne?
The canonical SMILES for heptatriaconta-1,36-diyne is C#CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC#C.
What is the InChIKey of heptatriaconta-1,36-diyne?
The InChIKey is NVRZPYNHEAYHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h1-2H,5-37H2.
What are the key properties of heptatriaconta-1,36-diyne?
heptatriaconta-1,36-diyne has a molecular weight of 512.95 g/mol, XLogP of 13.13, 32 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptatriaconta-1,36-diyne is sourced from PubChem (CID 58527209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).