4-methyl-4-prop-1-en-2-ylhepta-1,6-diyne

C11H14 — CID 123989929

IUPAC4-methyl-4-prop-1-en-2-ylhepta-1,6-diyne
SMILESC#CCC(C)(CC#C)C(=C)C
InChIInChI=1S/C11H14/c1-6-8-11(5,9-7-2)10(3)4/h1-2H,3,8-9H2,4-5H3
InChIKeyKPGBWXFIVBFAAA-UHFFFAOYSA-N
MW146.23 g/mol
LogP2.62
Rot. Bonds3

About 4-methyl-4-prop-1-en-2-ylhepta-1,6-diyne

4-methyl-4-prop-1-en-2-ylhepta-1,6-diyne (PubChem CID 123989929) has the molecular formula C11H14 and a molecular weight of 146.23 g/mol. Its IUPAC name is 4-methyl-4-prop-1-en-2-ylhepta-1,6-diyne.

Molecular Properties

Compound Name4-methyl-4-prop-1-en-2-ylhepta-1,6-diyne
PubChem CID123989929
Molecular FormulaC11H14
Molecular Weight146.23 g/mol
Exact Mass146.11
IUPAC Name4-methyl-4-prop-1-en-2-ylhepta-1,6-diyne
SMILESC#CCC(C)(CC#C)C(=C)C
InChIInChI=1S/C11H14/c1-6-8-11(5,9-7-2)10(3)4/h1-2H,3,8-9H2,4-5H3
InChIKeyKPGBWXFIVBFAAA-UHFFFAOYSA-N
XLogP2.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 4-methyl-4-prop-1-en-2-ylhepta-1,6-diyne?
The IUPAC name of 4-methyl-4-prop-1-en-2-ylhepta-1,6-diyne (CID 123989929) is 4-methyl-4-prop-1-en-2-ylhepta-1,6-diyne.
What is the SMILES notation for 4-methyl-4-prop-1-en-2-ylhepta-1,6-diyne?
The canonical SMILES for 4-methyl-4-prop-1-en-2-ylhepta-1,6-diyne is C#CCC(C)(CC#C)C(=C)C.
What is the InChIKey of 4-methyl-4-prop-1-en-2-ylhepta-1,6-diyne?
The InChIKey is KPGBWXFIVBFAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14/c1-6-8-11(5,9-7-2)10(3)4/h1-2H,3,8-9H2,4-5H3.
What are the key properties of 4-methyl-4-prop-1-en-2-ylhepta-1,6-diyne?
4-methyl-4-prop-1-en-2-ylhepta-1,6-diyne has a molecular weight of 146.23 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-prop-1-en-2-ylhepta-1,6-diyne is sourced from PubChem (CID 123989929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).