2-methylicos-3-yn-2-ol

C21H40O — CID 12021385

IUPAC2-methylicos-3-yn-2-ol
SMILESCCCCCCCCCCCCCCCCC#CC(C)(C)O
InChIInChI=1S/C21H40O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2,3)22/h22H,4-18H2,1-3H3
InChIKeyKRJDNBOCMSWXNL-UHFFFAOYSA-N
MW308.55 g/mol
LogP6.63
Rot. Bonds14

About 2-methylicos-3-yn-2-ol

2-methylicos-3-yn-2-ol (PubChem CID 12021385) has the molecular formula C21H40O and a molecular weight of 308.55 g/mol. Its IUPAC name is 2-methylicos-3-yn-2-ol.

Molecular Properties

Compound Name2-methylicos-3-yn-2-ol
PubChem CID12021385
Molecular FormulaC21H40O
Molecular Weight308.55 g/mol
Exact Mass308.31
IUPAC Name2-methylicos-3-yn-2-ol
SMILESCCCCCCCCCCCCCCCCC#CC(C)(C)O
InChIInChI=1S/C21H40O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2,3)22/h22H,4-18H2,1-3H3
InChIKeyKRJDNBOCMSWXNL-UHFFFAOYSA-N
XLogP6.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.55
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylicos-3-yn-2-ol?
The IUPAC name of 2-methylicos-3-yn-2-ol (CID 12021385) is 2-methylicos-3-yn-2-ol.
What is the SMILES notation for 2-methylicos-3-yn-2-ol?
The canonical SMILES for 2-methylicos-3-yn-2-ol is CCCCCCCCCCCCCCCCC#CC(C)(C)O.
What is the InChIKey of 2-methylicos-3-yn-2-ol?
The InChIKey is KRJDNBOCMSWXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2,3)22/h22H,4-18H2,1-3H3.
What are the key properties of 2-methylicos-3-yn-2-ol?
2-methylicos-3-yn-2-ol has a molecular weight of 308.55 g/mol, XLogP of 6.63, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylicos-3-yn-2-ol is sourced from PubChem (CID 12021385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).