2-methyloct-1-en-6-yn-3-ol

C9H14O — CID 12653929

IUPAC2-methyloct-1-en-6-yn-3-ol
SMILESC=C(C)C(O)CCC#CC
InChIInChI=1S/C9H14O/c1-4-5-6-7-9(10)8(2)3/h9-10H,2,6-7H2,1,3H3
InChIKeyBLLYVJPNXQTZKS-UHFFFAOYSA-N
MW138.21 g/mol
LogP1.73
Rot. Bonds3

About 2-methyloct-1-en-6-yn-3-ol

2-methyloct-1-en-6-yn-3-ol (PubChem CID 12653929) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 2-methyloct-1-en-6-yn-3-ol.

Molecular Properties

Compound Name2-methyloct-1-en-6-yn-3-ol
PubChem CID12653929
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name2-methyloct-1-en-6-yn-3-ol
SMILESC=C(C)C(O)CCC#CC
InChIInChI=1S/C9H14O/c1-4-5-6-7-9(10)8(2)3/h9-10H,2,6-7H2,1,3H3
InChIKeyBLLYVJPNXQTZKS-UHFFFAOYSA-N
XLogP1.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyloct-1-en-6-yn-3-ol?
The IUPAC name of 2-methyloct-1-en-6-yn-3-ol (CID 12653929) is 2-methyloct-1-en-6-yn-3-ol.
What is the SMILES notation for 2-methyloct-1-en-6-yn-3-ol?
The canonical SMILES for 2-methyloct-1-en-6-yn-3-ol is C=C(C)C(O)CCC#CC.
What is the InChIKey of 2-methyloct-1-en-6-yn-3-ol?
The InChIKey is BLLYVJPNXQTZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-4-5-6-7-9(10)8(2)3/h9-10H,2,6-7H2,1,3H3.
What are the key properties of 2-methyloct-1-en-6-yn-3-ol?
2-methyloct-1-en-6-yn-3-ol has a molecular weight of 138.21 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloct-1-en-6-yn-3-ol is sourced from PubChem (CID 12653929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).