6,34-bis(prop-2-ynyl)hentetracontane

C47H88 — CID 123247055

IUPAC6,34-bis(prop-2-ynyl)hentetracontane
SMILESC#CCC(CCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC#C)CCCCCCC
InChIInChI=1S/C47H88/c1-5-9-11-33-37-43-47(41-8-4)45-39-35-32-30-28-26-24-22-20-18-16-14-12-13-15-17-19-21-23-25-27-29-31-34-38-44-46(40-7-3)42-36-10-6-2/h3-4,46-47H,5-6,9-45H2,1-2H3
InChIKeyVHZNJXSOHSOOFU-UHFFFAOYSA-N
MW653.22 g/mol
LogP16.74
Rot. Bonds40

About 6,34-bis(prop-2-ynyl)hentetracontane

6,34-bis(prop-2-ynyl)hentetracontane (PubChem CID 123247055) has the molecular formula C47H88 and a molecular weight of 653.22 g/mol. Its IUPAC name is 6,34-bis(prop-2-ynyl)hentetracontane.

Molecular Properties

Compound Name6,34-bis(prop-2-ynyl)hentetracontane
PubChem CID123247055
Molecular FormulaC47H88
Molecular Weight653.22 g/mol
Exact Mass652.69
IUPAC Name6,34-bis(prop-2-ynyl)hentetracontane
SMILESC#CCC(CCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC#C)CCCCCCC
InChIInChI=1S/C47H88/c1-5-9-11-33-37-43-47(41-8-4)45-39-35-32-30-28-26-24-22-20-18-16-14-12-13-15-17-19-21-23-25-27-29-31-34-38-44-46(40-7-3)42-36-10-6-2/h3-4,46-47H,5-6,9-45H2,1-2H3
InChIKeyVHZNJXSOHSOOFU-UHFFFAOYSA-N
XLogP16.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds40
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.22
LogP ≤ 516.74
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

13-prop-2-ynylheptacosane
CID 170549839
4-methylnon-1-yne
CID 20743131
3-hexylnonanenitrile
CID 174880695
6-pentyldocosane
CID 90762104
20,26-di(heptadecyl)pentatetracontane
CID 102213068
7-pentylpentacosane
CID 91214353
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
11-pentylheptacosane
CID 91575569
17-pentylhexatriacontane
CID 91327833
13-pentylheptacosane
CID 91387927
10-octylicosane
CID 20514731
7-pentylheptadecane
CID 528528

Frequently Asked Questions

What is the IUPAC name of 6,34-bis(prop-2-ynyl)hentetracontane?
The IUPAC name of 6,34-bis(prop-2-ynyl)hentetracontane (CID 123247055) is 6,34-bis(prop-2-ynyl)hentetracontane.
What is the SMILES notation for 6,34-bis(prop-2-ynyl)hentetracontane?
The canonical SMILES for 6,34-bis(prop-2-ynyl)hentetracontane is C#CCC(CCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC#C)CCCCCCC.
What is the InChIKey of 6,34-bis(prop-2-ynyl)hentetracontane?
The InChIKey is VHZNJXSOHSOOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H88/c1-5-9-11-33-37-43-47(41-8-4)45-39-35-32-30-28-26-24-22-20-18-16-14-12-13-15-17-19-21-23-25-27-29-31-34-38-44-46(40-7-3)42-36-10-6-2/h3-4,46-47H,5-6,9-45H2,1-2H3.
What are the key properties of 6,34-bis(prop-2-ynyl)hentetracontane?
6,34-bis(prop-2-ynyl)hentetracontane has a molecular weight of 653.22 g/mol, XLogP of 16.74, 40 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,34-bis(prop-2-ynyl)hentetracontane is sourced from PubChem (CID 123247055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).