2-methyloct-7-en-4-yn-3-ol

C9H14O — CID 12602911

IUPAC2-methyloct-7-en-4-yn-3-ol
SMILESC=CCC#CC(O)C(C)C
InChIInChI=1S/C9H14O/c1-4-5-6-7-9(10)8(2)3/h4,8-10H,1,5H2,2-3H3
InChIKeyWXUVQZJFUPOVAL-UHFFFAOYSA-N
MW138.21 g/mol
LogP1.58
Rot. Bonds2

About 2-methyloct-7-en-4-yn-3-ol

2-methyloct-7-en-4-yn-3-ol (PubChem CID 12602911) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 2-methyloct-7-en-4-yn-3-ol.

Molecular Properties

Compound Name2-methyloct-7-en-4-yn-3-ol
PubChem CID12602911
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name2-methyloct-7-en-4-yn-3-ol
SMILESC=CCC#CC(O)C(C)C
InChIInChI=1S/C9H14O/c1-4-5-6-7-9(10)8(2)3/h4,8-10H,1,5H2,2-3H3
InChIKeyWXUVQZJFUPOVAL-UHFFFAOYSA-N
XLogP1.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.58
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-7-en-4-yn-3-ol?
The IUPAC name of 2-methyloct-7-en-4-yn-3-ol (CID 12602911) is 2-methyloct-7-en-4-yn-3-ol.
What is the SMILES notation for 2-methyloct-7-en-4-yn-3-ol?
The canonical SMILES for 2-methyloct-7-en-4-yn-3-ol is C=CCC#CC(O)C(C)C.
What is the InChIKey of 2-methyloct-7-en-4-yn-3-ol?
The InChIKey is WXUVQZJFUPOVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-4-5-6-7-9(10)8(2)3/h4,8-10H,1,5H2,2-3H3.
What are the key properties of 2-methyloct-7-en-4-yn-3-ol?
2-methyloct-7-en-4-yn-3-ol has a molecular weight of 138.21 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloct-7-en-4-yn-3-ol is sourced from PubChem (CID 12602911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).