(E)-4-methylhex-4-en-2-yn-1-ol

C7H10O — CID 22741647

IUPAC(E)-4-methylhex-4-en-2-yn-1-ol
SMILESC/C=C(\C)C#CCO
InChIInChI=1S/C7H10O/c1-3-7(2)5-4-6-8/h3,8H,6H2,1-2H3/b7-3+
InChIKeyXNTIFNFQFLIEQX-XVNBXDOJSA-N
MW110.16 g/mol
LogP0.95
Rot. Bonds

About (E)-4-methylhex-4-en-2-yn-1-ol

(E)-4-methylhex-4-en-2-yn-1-ol (PubChem CID 22741647) has the molecular formula C7H10O and a molecular weight of 110.16 g/mol. Its IUPAC name is (E)-4-methylhex-4-en-2-yn-1-ol.

Molecular Properties

Compound Name(E)-4-methylhex-4-en-2-yn-1-ol
PubChem CID22741647
Molecular FormulaC7H10O
Molecular Weight110.16 g/mol
Exact Mass110.07
IUPAC Name(E)-4-methylhex-4-en-2-yn-1-ol
SMILESC/C=C(\C)C#CCO
InChIInChI=1S/C7H10O/c1-3-7(2)5-4-6-8/h3,8H,6H2,1-2H3/b7-3+
InChIKeyXNTIFNFQFLIEQX-XVNBXDOJSA-N
XLogP0.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-methylhex-4-en-2-yn-1-ol?
The IUPAC name of (E)-4-methylhex-4-en-2-yn-1-ol (CID 22741647) is (E)-4-methylhex-4-en-2-yn-1-ol.
What is the SMILES notation for (E)-4-methylhex-4-en-2-yn-1-ol?
The canonical SMILES for (E)-4-methylhex-4-en-2-yn-1-ol is C/C=C(\C)C#CCO.
What is the InChIKey of (E)-4-methylhex-4-en-2-yn-1-ol?
The InChIKey is XNTIFNFQFLIEQX-XVNBXDOJSA-N. The full InChI is InChI=1S/C7H10O/c1-3-7(2)5-4-6-8/h3,8H,6H2,1-2H3/b7-3+.
What are the key properties of (E)-4-methylhex-4-en-2-yn-1-ol?
(E)-4-methylhex-4-en-2-yn-1-ol has a molecular weight of 110.16 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methylhex-4-en-2-yn-1-ol is sourced from PubChem (CID 22741647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).