1-but-3-ynoxyhexa-2,4-diene

C10H14O — CID 86197565

IUPAC1-but-3-ynoxyhexa-2,4-diene
SMILESC#CCCOCC=CC=CC
InChIInChI=1S/C10H14O/c1-3-5-7-8-10-11-9-6-4-2/h2-3,5,7-8H,6,9-10H2,1H3
InChIKeyCRFAVIVGWHPHQP-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.16
Rot. Bonds5

About 1-but-3-ynoxyhexa-2,4-diene

1-but-3-ynoxyhexa-2,4-diene (PubChem CID 86197565) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is 1-but-3-ynoxyhexa-2,4-diene.

Molecular Properties

Compound Name1-but-3-ynoxyhexa-2,4-diene
PubChem CID86197565
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name1-but-3-ynoxyhexa-2,4-diene
SMILESC#CCCOCC=CC=CC
InChIInChI=1S/C10H14O/c1-3-5-7-8-10-11-9-6-4-2/h2-3,5,7-8H,6,9-10H2,1H3
InChIKeyCRFAVIVGWHPHQP-UHFFFAOYSA-N
XLogP2.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-but-3-ynoxyhexa-2,4-diene?
The IUPAC name of 1-but-3-ynoxyhexa-2,4-diene (CID 86197565) is 1-but-3-ynoxyhexa-2,4-diene.
What is the SMILES notation for 1-but-3-ynoxyhexa-2,4-diene?
The canonical SMILES for 1-but-3-ynoxyhexa-2,4-diene is C#CCCOCC=CC=CC.
What is the InChIKey of 1-but-3-ynoxyhexa-2,4-diene?
The InChIKey is CRFAVIVGWHPHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O/c1-3-5-7-8-10-11-9-6-4-2/h2-3,5,7-8H,6,9-10H2,1H3.
What are the key properties of 1-but-3-ynoxyhexa-2,4-diene?
1-but-3-ynoxyhexa-2,4-diene has a molecular weight of 150.22 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynoxyhexa-2,4-diene is sourced from PubChem (CID 86197565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).