3-[(E)-but-1-enyl]-4-(3-phenylmethoxypropyl)furan-2,5-dione

C18H20O4 — CID 171349295

IUPAC3-[(E)-but-1-enyl]-4-(3-phenylmethoxypropyl)furan-2,5-dione
SMILESCC/C=C/C1=C(CCCOCc2ccccc2)C(=O)OC1=O
InChIInChI=1S/C18H20O4/c1-2-3-10-15-16(18(20)22-17(15)19)11-7-12-21-13-14-8-5-4-6-9-14/h3-6,8-10H,2,7,11-13H2,1H3/b10-3+
InChIKeyOBZKQICXPNHRPV-XCVCLJGOSA-N
MW300.35 g/mol
LogP3.33
Rot. Bonds8

About 3-[(E)-but-1-enyl]-4-(3-phenylmethoxypropyl)furan-2,5-dione

3-[(E)-but-1-enyl]-4-(3-phenylmethoxypropyl)furan-2,5-dione (PubChem CID 171349295) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 3-[(E)-but-1-enyl]-4-(3-phenylmethoxypropyl)furan-2,5-dione.

Molecular Properties

Compound Name3-[(E)-but-1-enyl]-4-(3-phenylmethoxypropyl)furan-2,5-dione
PubChem CID171349295
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name3-[(E)-but-1-enyl]-4-(3-phenylmethoxypropyl)furan-2,5-dione
SMILESCC/C=C/C1=C(CCCOCc2ccccc2)C(=O)OC1=O
InChIInChI=1S/C18H20O4/c1-2-3-10-15-16(18(20)22-17(15)19)11-7-12-21-13-14-8-5-4-6-9-14/h3-6,8-10H,2,7,11-13H2,1H3/b10-3+
InChIKeyOBZKQICXPNHRPV-XCVCLJGOSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-1-enyl]-4-(3-phenylmethoxypropyl)furan-2,5-dione?
The IUPAC name of 3-[(E)-but-1-enyl]-4-(3-phenylmethoxypropyl)furan-2,5-dione (CID 171349295) is 3-[(E)-but-1-enyl]-4-(3-phenylmethoxypropyl)furan-2,5-dione.
What is the SMILES notation for 3-[(E)-but-1-enyl]-4-(3-phenylmethoxypropyl)furan-2,5-dione?
The canonical SMILES for 3-[(E)-but-1-enyl]-4-(3-phenylmethoxypropyl)furan-2,5-dione is CC/C=C/C1=C(CCCOCc2ccccc2)C(=O)OC1=O.
What is the InChIKey of 3-[(E)-but-1-enyl]-4-(3-phenylmethoxypropyl)furan-2,5-dione?
The InChIKey is OBZKQICXPNHRPV-XCVCLJGOSA-N. The full InChI is InChI=1S/C18H20O4/c1-2-3-10-15-16(18(20)22-17(15)19)11-7-12-21-13-14-8-5-4-6-9-14/h3-6,8-10H,2,7,11-13H2,1H3/b10-3+.
What are the key properties of 3-[(E)-but-1-enyl]-4-(3-phenylmethoxypropyl)furan-2,5-dione?
3-[(E)-but-1-enyl]-4-(3-phenylmethoxypropyl)furan-2,5-dione has a molecular weight of 300.35 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-1-enyl]-4-(3-phenylmethoxypropyl)furan-2,5-dione is sourced from PubChem (CID 171349295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).