1-[2-(3-methoxyprop-1-ynyl)phenyl]buta-2,3-dien-1-one

C14H12O2 — CID 25258205

IUPAC1-[2-(3-methoxyprop-1-ynyl)phenyl]buta-2,3-dien-1-one
SMILESC=C=CC(=O)c1ccccc1C#CCOC
InChIInChI=1S/C14H12O2/c1-3-7-14(15)13-10-5-4-8-12(13)9-6-11-16-2/h4-5,7-8,10H,1,11H2,2H3
InChIKeyLDPSVLUYZIQKRA-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.21
Rot. Bonds3

About 1-[2-(3-methoxyprop-1-ynyl)phenyl]buta-2,3-dien-1-one

1-[2-(3-methoxyprop-1-ynyl)phenyl]buta-2,3-dien-1-one (PubChem CID 25258205) has the molecular formula C14H12O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 1-[2-(3-methoxyprop-1-ynyl)phenyl]buta-2,3-dien-1-one.

Molecular Properties

Compound Name1-[2-(3-methoxyprop-1-ynyl)phenyl]buta-2,3-dien-1-one
PubChem CID25258205
Molecular FormulaC14H12O2
Molecular Weight212.25 g/mol
Exact Mass212.08
IUPAC Name1-[2-(3-methoxyprop-1-ynyl)phenyl]buta-2,3-dien-1-one
SMILESC=C=CC(=O)c1ccccc1C#CCOC
InChIInChI=1S/C14H12O2/c1-3-7-14(15)13-10-5-4-8-12(13)9-6-11-16-2/h4-5,7-8,10H,1,11H2,2H3
InChIKeyLDPSVLUYZIQKRA-UHFFFAOYSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyprop-1-ynyl)phenyl]buta-2,3-dien-1-one?
The IUPAC name of 1-[2-(3-methoxyprop-1-ynyl)phenyl]buta-2,3-dien-1-one (CID 25258205) is 1-[2-(3-methoxyprop-1-ynyl)phenyl]buta-2,3-dien-1-one.
What is the SMILES notation for 1-[2-(3-methoxyprop-1-ynyl)phenyl]buta-2,3-dien-1-one?
The canonical SMILES for 1-[2-(3-methoxyprop-1-ynyl)phenyl]buta-2,3-dien-1-one is C=C=CC(=O)c1ccccc1C#CCOC.
What is the InChIKey of 1-[2-(3-methoxyprop-1-ynyl)phenyl]buta-2,3-dien-1-one?
The InChIKey is LDPSVLUYZIQKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2/c1-3-7-14(15)13-10-5-4-8-12(13)9-6-11-16-2/h4-5,7-8,10H,1,11H2,2H3.
What are the key properties of 1-[2-(3-methoxyprop-1-ynyl)phenyl]buta-2,3-dien-1-one?
1-[2-(3-methoxyprop-1-ynyl)phenyl]buta-2,3-dien-1-one has a molecular weight of 212.25 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyprop-1-ynyl)phenyl]buta-2,3-dien-1-one is sourced from PubChem (CID 25258205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).