5-methylundec-6-yn-5-ol

C12H22O — CID 15252830

IUPAC5-methylundec-6-yn-5-ol
SMILESCCCCC#CC(C)(O)CCCC
InChIInChI=1S/C12H22O/c1-4-6-8-9-11-12(3,13)10-7-5-2/h13H,4-8,10H2,1-3H3
InChIKeyQSTORWNWJYBLLN-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.12
Rot. Bonds5

About 5-methylundec-6-yn-5-ol

5-methylundec-6-yn-5-ol (PubChem CID 15252830) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 5-methylundec-6-yn-5-ol.

Molecular Properties

Compound Name5-methylundec-6-yn-5-ol
PubChem CID15252830
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name5-methylundec-6-yn-5-ol
SMILESCCCCC#CC(C)(O)CCCC
InChIInChI=1S/C12H22O/c1-4-6-8-9-11-12(3,13)10-7-5-2/h13H,4-8,10H2,1-3H3
InChIKeyQSTORWNWJYBLLN-UHFFFAOYSA-N
XLogP3.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.12
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 5-methylundec-6-yn-5-ol?
The IUPAC name of 5-methylundec-6-yn-5-ol (CID 15252830) is 5-methylundec-6-yn-5-ol.
What is the SMILES notation for 5-methylundec-6-yn-5-ol?
The canonical SMILES for 5-methylundec-6-yn-5-ol is CCCCC#CC(C)(O)CCCC.
What is the InChIKey of 5-methylundec-6-yn-5-ol?
The InChIKey is QSTORWNWJYBLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-4-6-8-9-11-12(3,13)10-7-5-2/h13H,4-8,10H2,1-3H3.
What are the key properties of 5-methylundec-6-yn-5-ol?
5-methylundec-6-yn-5-ol has a molecular weight of 182.31 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylundec-6-yn-5-ol is sourced from PubChem (CID 15252830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).