1-(ethynoxymethyl)-2-prop-2-enylbenzene

C12H12O — CID 164817819

IUPAC1-(ethynoxymethyl)-2-prop-2-enylbenzene
SMILESC#COCc1ccccc1CC=C
InChIInChI=1S/C12H12O/c1-3-7-11-8-5-6-9-12(11)10-13-4-2/h2-3,5-6,8-9H,1,7,10H2
InChIKeyDPNDKWVFVKNZSW-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.52
Rot. Bonds4

About 1-(ethynoxymethyl)-2-prop-2-enylbenzene

1-(ethynoxymethyl)-2-prop-2-enylbenzene (PubChem CID 164817819) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is 1-(ethynoxymethyl)-2-prop-2-enylbenzene.

Molecular Properties

Compound Name1-(ethynoxymethyl)-2-prop-2-enylbenzene
PubChem CID164817819
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name1-(ethynoxymethyl)-2-prop-2-enylbenzene
SMILESC#COCc1ccccc1CC=C
InChIInChI=1S/C12H12O/c1-3-7-11-8-5-6-9-12(11)10-13-4-2/h2-3,5-6,8-9H,1,7,10H2
InChIKeyDPNDKWVFVKNZSW-UHFFFAOYSA-N
XLogP2.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(ethynoxymethyl)-2-prop-2-enylbenzene?
The IUPAC name of 1-(ethynoxymethyl)-2-prop-2-enylbenzene (CID 164817819) is 1-(ethynoxymethyl)-2-prop-2-enylbenzene.
What is the SMILES notation for 1-(ethynoxymethyl)-2-prop-2-enylbenzene?
The canonical SMILES for 1-(ethynoxymethyl)-2-prop-2-enylbenzene is C#COCc1ccccc1CC=C.
What is the InChIKey of 1-(ethynoxymethyl)-2-prop-2-enylbenzene?
The InChIKey is DPNDKWVFVKNZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O/c1-3-7-11-8-5-6-9-12(11)10-13-4-2/h2-3,5-6,8-9H,1,7,10H2.
What are the key properties of 1-(ethynoxymethyl)-2-prop-2-enylbenzene?
1-(ethynoxymethyl)-2-prop-2-enylbenzene has a molecular weight of 172.23 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethynoxymethyl)-2-prop-2-enylbenzene is sourced from PubChem (CID 164817819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).