heptacosa-13,15-diynylbenzene

C33H52 — CID 175048871

IUPACheptacosa-13,15-diynylbenzene
SMILESCCCCCCCCCCCC#CC#CCCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C33H52/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-30-33-31-28-26-29-32-33/h26,28-29,31-32H,2-11,16-25,27,30H2,1H3
InChIKeyFXSPYKBVPIFWGV-UHFFFAOYSA-N
MW448.78 g/mol
LogP10.45
Rot. Bonds21

About heptacosa-13,15-diynylbenzene

heptacosa-13,15-diynylbenzene (PubChem CID 175048871) has the molecular formula C33H52 and a molecular weight of 448.78 g/mol. Its IUPAC name is heptacosa-13,15-diynylbenzene.

Molecular Properties

Compound Nameheptacosa-13,15-diynylbenzene
PubChem CID175048871
Molecular FormulaC33H52
Molecular Weight448.78 g/mol
Exact Mass448.41
IUPAC Nameheptacosa-13,15-diynylbenzene
SMILESCCCCCCCCCCCC#CC#CCCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C33H52/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-30-33-31-28-26-29-32-33/h26,28-29,31-32H,2-11,16-25,27,30H2,1H3
InChIKeyFXSPYKBVPIFWGV-UHFFFAOYSA-N
XLogP10.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.78
LogP ≤ 510.45
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

dec-3-ynylbenzene
CID 13130420
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
azane;tetradecylbenzene
CID 70503489
hexylbenzene;hydrogen peroxide
CID 90001206
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423
sodium;hydride;pentadecylbenzene
CID 173461904
potassium;hydride;octadecylbenzene
CID 173344678

Frequently Asked Questions

What is the IUPAC name of heptacosa-13,15-diynylbenzene?
The IUPAC name of heptacosa-13,15-diynylbenzene (CID 175048871) is heptacosa-13,15-diynylbenzene.
What is the SMILES notation for heptacosa-13,15-diynylbenzene?
The canonical SMILES for heptacosa-13,15-diynylbenzene is CCCCCCCCCCCC#CC#CCCCCCCCCCCCCc1ccccc1.
What is the InChIKey of heptacosa-13,15-diynylbenzene?
The InChIKey is FXSPYKBVPIFWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-30-33-31-28-26-29-32-33/h26,28-29,31-32H,2-11,16-25,27,30H2,1H3.
What are the key properties of heptacosa-13,15-diynylbenzene?
heptacosa-13,15-diynylbenzene has a molecular weight of 448.78 g/mol, XLogP of 10.45, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptacosa-13,15-diynylbenzene is sourced from PubChem (CID 175048871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).