1-(3-methylbuta-1,3-dien-2-yloxy)hexa-2,4-diyne

C11H11O- — CID 18717190

IUPAC1-(3-methylbuta-1,3-dien-2-yloxy)hexa-2,4-diyne
SMILESC=C(C)C(=C)OCC#CC#C[CH2-]
InChIInChI=1S/C11H11O/c1-5-6-7-8-9-12-11(4)10(2)3/h1-2,4,9H2,3H3/q-1
InChIKeyHKRQUFPSARYLKE-UHFFFAOYSA-N
MW159.21 g/mol
LogP1.93
Rot. Bonds3

About 1-(3-methylbuta-1,3-dien-2-yloxy)hexa-2,4-diyne

1-(3-methylbuta-1,3-dien-2-yloxy)hexa-2,4-diyne (PubChem CID 18717190) has the molecular formula C11H11O- and a molecular weight of 159.21 g/mol. Its IUPAC name is 1-(3-methylbuta-1,3-dien-2-yloxy)hexa-2,4-diyne.

Molecular Properties

Compound Name1-(3-methylbuta-1,3-dien-2-yloxy)hexa-2,4-diyne
PubChem CID18717190
Molecular FormulaC11H11O-
Molecular Weight159.21 g/mol
Exact Mass159.08
IUPAC Name1-(3-methylbuta-1,3-dien-2-yloxy)hexa-2,4-diyne
SMILESC=C(C)C(=C)OCC#CC#C[CH2-]
InChIInChI=1S/C11H11O/c1-5-6-7-8-9-12-11(4)10(2)3/h1-2,4,9H2,3H3/q-1
InChIKeyHKRQUFPSARYLKE-UHFFFAOYSA-N
XLogP1.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbuta-1,3-dien-2-yloxy)hexa-2,4-diyne?
The IUPAC name of 1-(3-methylbuta-1,3-dien-2-yloxy)hexa-2,4-diyne (CID 18717190) is 1-(3-methylbuta-1,3-dien-2-yloxy)hexa-2,4-diyne.
What is the SMILES notation for 1-(3-methylbuta-1,3-dien-2-yloxy)hexa-2,4-diyne?
The canonical SMILES for 1-(3-methylbuta-1,3-dien-2-yloxy)hexa-2,4-diyne is C=C(C)C(=C)OCC#CC#C[CH2-].
What is the InChIKey of 1-(3-methylbuta-1,3-dien-2-yloxy)hexa-2,4-diyne?
The InChIKey is HKRQUFPSARYLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11O/c1-5-6-7-8-9-12-11(4)10(2)3/h1-2,4,9H2,3H3/q-1.
What are the key properties of 1-(3-methylbuta-1,3-dien-2-yloxy)hexa-2,4-diyne?
1-(3-methylbuta-1,3-dien-2-yloxy)hexa-2,4-diyne has a molecular weight of 159.21 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbuta-1,3-dien-2-yloxy)hexa-2,4-diyne is sourced from PubChem (CID 18717190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).