1-prop-2-ynoxybuta-2,3-dienylbenzene

C13H12O — CID 11217642

IUPAC1-prop-2-ynoxybuta-2,3-dienylbenzene
SMILESC#CCOC(C=C=C)c1ccccc1
InChIInChI=1S/C13H12O/c1-3-8-13(14-11-4-2)12-9-6-5-7-10-12/h2,5-10,13H,1,11H2
InChIKeyPBEOFDMAUAEKEO-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.72
Rot. Bonds4

About 1-prop-2-ynoxybuta-2,3-dienylbenzene

1-prop-2-ynoxybuta-2,3-dienylbenzene (PubChem CID 11217642) has the molecular formula C13H12O and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-prop-2-ynoxybuta-2,3-dienylbenzene.

Molecular Properties

Compound Name1-prop-2-ynoxybuta-2,3-dienylbenzene
PubChem CID11217642
Molecular FormulaC13H12O
Molecular Weight184.24 g/mol
Exact Mass184.09
IUPAC Name1-prop-2-ynoxybuta-2,3-dienylbenzene
SMILESC#CCOC(C=C=C)c1ccccc1
InChIInChI=1S/C13H12O/c1-3-8-13(14-11-4-2)12-9-6-5-7-10-12/h2,5-10,13H,1,11H2
InChIKeyPBEOFDMAUAEKEO-UHFFFAOYSA-N
XLogP2.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.72
H-Bond Donors ≤ 50
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 1-prop-2-ynoxybuta-2,3-dienylbenzene?
The IUPAC name of 1-prop-2-ynoxybuta-2,3-dienylbenzene (CID 11217642) is 1-prop-2-ynoxybuta-2,3-dienylbenzene.
What is the SMILES notation for 1-prop-2-ynoxybuta-2,3-dienylbenzene?
The canonical SMILES for 1-prop-2-ynoxybuta-2,3-dienylbenzene is C#CCOC(C=C=C)c1ccccc1.
What is the InChIKey of 1-prop-2-ynoxybuta-2,3-dienylbenzene?
The InChIKey is PBEOFDMAUAEKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O/c1-3-8-13(14-11-4-2)12-9-6-5-7-10-12/h2,5-10,13H,1,11H2.
What are the key properties of 1-prop-2-ynoxybuta-2,3-dienylbenzene?
1-prop-2-ynoxybuta-2,3-dienylbenzene has a molecular weight of 184.24 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynoxybuta-2,3-dienylbenzene is sourced from PubChem (CID 11217642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).