18,21-dimethyloctacos-12-yne

C30H58 — CID 22224150

IUPAC18,21-dimethyloctacos-12-yne
SMILESCCCCCCCCCCCC#CCCCCC(C)CCC(C)CCCCCCC
InChIInChI=1S/C30H58/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-30(4)28-27-29(3)25-23-21-10-8-6-2/h29-30H,5-17,20-28H2,1-4H3
InChIKeyAIFZUANEQLUHOZ-UHFFFAOYSA-N
MW418.79 g/mol
LogP10.88
Rot. Bonds22

About 18,21-dimethyloctacos-12-yne

18,21-dimethyloctacos-12-yne (PubChem CID 22224150) has the molecular formula C30H58 and a molecular weight of 418.79 g/mol. Its IUPAC name is 18,21-dimethyloctacos-12-yne.

Molecular Properties

Compound Name18,21-dimethyloctacos-12-yne
PubChem CID22224150
Molecular FormulaC30H58
Molecular Weight418.79 g/mol
Exact Mass418.45
IUPAC Name18,21-dimethyloctacos-12-yne
SMILESCCCCCCCCCCCC#CCCCCC(C)CCC(C)CCCCCCC
InChIInChI=1S/C30H58/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-30(4)28-27-29(3)25-23-21-10-8-6-2/h29-30H,5-17,20-28H2,1-4H3
InChIKeyAIFZUANEQLUHOZ-UHFFFAOYSA-N
XLogP10.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.79
LogP ≤ 510.88
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

10-methylheptadec-3-yne
CID 22224077
12-methylpentadec-6-yne
CID 142980159
9-methylhexadec-5-yne
CID 22223866
11,14-dimethylhexacosane
CID 86148083
5,8,18,24-tetramethylhentriacontane
CID 6430103
8-methylheptadec-5-yne
CID 22224327
9-methyldocosane
CID 22223822
10,20-dimethyltriacontane
CID 91752048
13-methyldotriacontane
CID 6430396
11-methylhentriacontane
CID 520767
(9R)-9-methylhenicosane
CID 170848396
6-methyltetradecane
CID 529900

Frequently Asked Questions

What is the IUPAC name of 18,21-dimethyloctacos-12-yne?
The IUPAC name of 18,21-dimethyloctacos-12-yne (CID 22224150) is 18,21-dimethyloctacos-12-yne.
What is the SMILES notation for 18,21-dimethyloctacos-12-yne?
The canonical SMILES for 18,21-dimethyloctacos-12-yne is CCCCCCCCCCCC#CCCCCC(C)CCC(C)CCCCCCC.
What is the InChIKey of 18,21-dimethyloctacos-12-yne?
The InChIKey is AIFZUANEQLUHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-30(4)28-27-29(3)25-23-21-10-8-6-2/h29-30H,5-17,20-28H2,1-4H3.
What are the key properties of 18,21-dimethyloctacos-12-yne?
18,21-dimethyloctacos-12-yne has a molecular weight of 418.79 g/mol, XLogP of 10.88, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 18,21-dimethyloctacos-12-yne is sourced from PubChem (CID 22224150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).