1-(4-prop-2-enoxybut-2-ynoxy)hept-2-yne

C14H20O2 — CID 102285339

IUPAC1-(4-prop-2-enoxybut-2-ynoxy)hept-2-yne
SMILESC=CCOCC#CCOCC#CCCCC
InChIInChI=1S/C14H20O2/c1-3-5-6-7-8-12-16-14-10-9-13-15-11-4-2/h4H,2-3,5-6,11-14H2,1H3
InChIKeyZHMBWAZSMWEIHQ-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.40
Rot. Bonds7

About 1-(4-prop-2-enoxybut-2-ynoxy)hept-2-yne

1-(4-prop-2-enoxybut-2-ynoxy)hept-2-yne (PubChem CID 102285339) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-(4-prop-2-enoxybut-2-ynoxy)hept-2-yne.

Molecular Properties

Compound Name1-(4-prop-2-enoxybut-2-ynoxy)hept-2-yne
PubChem CID102285339
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name1-(4-prop-2-enoxybut-2-ynoxy)hept-2-yne
SMILESC=CCOCC#CCOCC#CCCCC
InChIInChI=1S/C14H20O2/c1-3-5-6-7-8-12-16-14-10-9-13-15-11-4-2/h4H,2-3,5-6,11-14H2,1H3
InChIKeyZHMBWAZSMWEIHQ-UHFFFAOYSA-N
XLogP2.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-(4-prop-2-enoxybut-2-ynoxy)hept-2-yne?
The IUPAC name of 1-(4-prop-2-enoxybut-2-ynoxy)hept-2-yne (CID 102285339) is 1-(4-prop-2-enoxybut-2-ynoxy)hept-2-yne.
What is the SMILES notation for 1-(4-prop-2-enoxybut-2-ynoxy)hept-2-yne?
The canonical SMILES for 1-(4-prop-2-enoxybut-2-ynoxy)hept-2-yne is C=CCOCC#CCOCC#CCCCC.
What is the InChIKey of 1-(4-prop-2-enoxybut-2-ynoxy)hept-2-yne?
The InChIKey is ZHMBWAZSMWEIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-3-5-6-7-8-12-16-14-10-9-13-15-11-4-2/h4H,2-3,5-6,11-14H2,1H3.
What are the key properties of 1-(4-prop-2-enoxybut-2-ynoxy)hept-2-yne?
1-(4-prop-2-enoxybut-2-ynoxy)hept-2-yne has a molecular weight of 220.31 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-prop-2-enoxybut-2-ynoxy)hept-2-yne is sourced from PubChem (CID 102285339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).