2-[(E)-but-2-enyl]-2,3-dihydrochromen-4-one

C13H14O2 — CID 19036544

IUPAC2-[(E)-but-2-enyl]-2,3-dihydrochromen-4-one
SMILESC/C=C/CC1CC(=O)c2ccccc2O1
InChIInChI=1S/C13H14O2/c1-2-3-6-10-9-12(14)11-7-4-5-8-13(11)15-10/h2-5,7-8,10H,6,9H2,1H3/b3-2+
InChIKeyTTXVXDBDCMILRT-NSCUHMNNSA-N
MW202.25 g/mol
LogP2.99
Rot. Bonds2

About 2-[(E)-but-2-enyl]-2,3-dihydrochromen-4-one

2-[(E)-but-2-enyl]-2,3-dihydrochromen-4-one (PubChem CID 19036544) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]-2,3-dihydrochromen-4-one
PubChem CID19036544
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name2-[(E)-but-2-enyl]-2,3-dihydrochromen-4-one
SMILESC/C=C/CC1CC(=O)c2ccccc2O1
InChIInChI=1S/C13H14O2/c1-2-3-6-10-9-12(14)11-7-4-5-8-13(11)15-10/h2-5,7-8,10H,6,9H2,1H3/b3-2+
InChIKeyTTXVXDBDCMILRT-NSCUHMNNSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enyl]-2,3-dihydrochromen-4-one?
The IUPAC name of 2-[(E)-but-2-enyl]-2,3-dihydrochromen-4-one (CID 19036544) is 2-[(E)-but-2-enyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-[(E)-but-2-enyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-[(E)-but-2-enyl]-2,3-dihydrochromen-4-one is C/C=C/CC1CC(=O)c2ccccc2O1.
What is the InChIKey of 2-[(E)-but-2-enyl]-2,3-dihydrochromen-4-one?
The InChIKey is TTXVXDBDCMILRT-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H14O2/c1-2-3-6-10-9-12(14)11-7-4-5-8-13(11)15-10/h2-5,7-8,10H,6,9H2,1H3/b3-2+.
What are the key properties of 2-[(E)-but-2-enyl]-2,3-dihydrochromen-4-one?
2-[(E)-but-2-enyl]-2,3-dihydrochromen-4-one has a molecular weight of 202.25 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 19036544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).