3-[(E,3S)-3-(2-methylphenyl)but-1-enyl]furan

C15H16O — CID 166448280

IUPAC3-[(E,3S)-3-(2-methylphenyl)but-1-enyl]furan
SMILESCc1ccccc1[C@@H](C)/C=C/c1ccoc1
InChIInChI=1S/C15H16O/c1-12-5-3-4-6-15(12)13(2)7-8-14-9-10-16-11-14/h3-11,13H,1-2H3/b8-7+/t13-/m0/s1
InChIKeyDLGCARQDWHUJGA-GWJCSSMESA-N
MW212.29 g/mol
LogP4.40
Rot. Bonds3

About 3-[(E,3S)-3-(2-methylphenyl)but-1-enyl]furan

3-[(E,3S)-3-(2-methylphenyl)but-1-enyl]furan (PubChem CID 166448280) has the molecular formula C15H16O and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-[(E,3S)-3-(2-methylphenyl)but-1-enyl]furan.

Molecular Properties

Compound Name3-[(E,3S)-3-(2-methylphenyl)but-1-enyl]furan
PubChem CID166448280
Molecular FormulaC15H16O
Molecular Weight212.29 g/mol
Exact Mass212.12
IUPAC Name3-[(E,3S)-3-(2-methylphenyl)but-1-enyl]furan
SMILESCc1ccccc1[C@@H](C)/C=C/c1ccoc1
InChIInChI=1S/C15H16O/c1-12-5-3-4-6-15(12)13(2)7-8-14-9-10-16-11-14/h3-11,13H,1-2H3/b8-7+/t13-/m0/s1
InChIKeyDLGCARQDWHUJGA-GWJCSSMESA-N
XLogP4.40
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(E,3S)-3-(2-methylphenyl)but-1-enyl]furan?
The IUPAC name of 3-[(E,3S)-3-(2-methylphenyl)but-1-enyl]furan (CID 166448280) is 3-[(E,3S)-3-(2-methylphenyl)but-1-enyl]furan.
What is the SMILES notation for 3-[(E,3S)-3-(2-methylphenyl)but-1-enyl]furan?
The canonical SMILES for 3-[(E,3S)-3-(2-methylphenyl)but-1-enyl]furan is Cc1ccccc1[C@@H](C)/C=C/c1ccoc1.
What is the InChIKey of 3-[(E,3S)-3-(2-methylphenyl)but-1-enyl]furan?
The InChIKey is DLGCARQDWHUJGA-GWJCSSMESA-N. The full InChI is InChI=1S/C15H16O/c1-12-5-3-4-6-15(12)13(2)7-8-14-9-10-16-11-14/h3-11,13H,1-2H3/b8-7+/t13-/m0/s1.
What are the key properties of 3-[(E,3S)-3-(2-methylphenyl)but-1-enyl]furan?
3-[(E,3S)-3-(2-methylphenyl)but-1-enyl]furan has a molecular weight of 212.29 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E,3S)-3-(2-methylphenyl)but-1-enyl]furan is sourced from PubChem (CID 166448280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).