2-[(E)-2-methoxyprop-1-enyl]-3-(4-methylpent-3-enyl)cyclobut-2-en-1-one

C14H20O2 — CID 101032669

IUPAC2-[(E)-2-methoxyprop-1-enyl]-3-(4-methylpent-3-enyl)cyclobut-2-en-1-one
SMILESCO/C(C)=C/C1=C(CCC=C(C)C)CC1=O
InChIInChI=1S/C14H20O2/c1-10(2)6-5-7-12-9-14(15)13(12)8-11(3)16-4/h6,8H,5,7,9H2,1-4H3/b11-8+
InChIKeyPVBBJSJXUODLJN-DHZHZOJOSA-N
MW220.31 g/mol
LogP3.55
Rot. Bonds5

About 2-[(E)-2-methoxyprop-1-enyl]-3-(4-methylpent-3-enyl)cyclobut-2-en-1-one

2-[(E)-2-methoxyprop-1-enyl]-3-(4-methylpent-3-enyl)cyclobut-2-en-1-one (PubChem CID 101032669) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-[(E)-2-methoxyprop-1-enyl]-3-(4-methylpent-3-enyl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name2-[(E)-2-methoxyprop-1-enyl]-3-(4-methylpent-3-enyl)cyclobut-2-en-1-one
PubChem CID101032669
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name2-[(E)-2-methoxyprop-1-enyl]-3-(4-methylpent-3-enyl)cyclobut-2-en-1-one
SMILESCO/C(C)=C/C1=C(CCC=C(C)C)CC1=O
InChIInChI=1S/C14H20O2/c1-10(2)6-5-7-12-9-14(15)13(12)8-11(3)16-4/h6,8H,5,7,9H2,1-4H3/b11-8+
InChIKeyPVBBJSJXUODLJN-DHZHZOJOSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-methoxyprop-1-enyl]-3-(4-methylpent-3-enyl)cyclobut-2-en-1-one?
The IUPAC name of 2-[(E)-2-methoxyprop-1-enyl]-3-(4-methylpent-3-enyl)cyclobut-2-en-1-one (CID 101032669) is 2-[(E)-2-methoxyprop-1-enyl]-3-(4-methylpent-3-enyl)cyclobut-2-en-1-one.
What is the SMILES notation for 2-[(E)-2-methoxyprop-1-enyl]-3-(4-methylpent-3-enyl)cyclobut-2-en-1-one?
The canonical SMILES for 2-[(E)-2-methoxyprop-1-enyl]-3-(4-methylpent-3-enyl)cyclobut-2-en-1-one is CO/C(C)=C/C1=C(CCC=C(C)C)CC1=O.
What is the InChIKey of 2-[(E)-2-methoxyprop-1-enyl]-3-(4-methylpent-3-enyl)cyclobut-2-en-1-one?
The InChIKey is PVBBJSJXUODLJN-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H20O2/c1-10(2)6-5-7-12-9-14(15)13(12)8-11(3)16-4/h6,8H,5,7,9H2,1-4H3/b11-8+.
What are the key properties of 2-[(E)-2-methoxyprop-1-enyl]-3-(4-methylpent-3-enyl)cyclobut-2-en-1-one?
2-[(E)-2-methoxyprop-1-enyl]-3-(4-methylpent-3-enyl)cyclobut-2-en-1-one has a molecular weight of 220.31 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-methoxyprop-1-enyl]-3-(4-methylpent-3-enyl)cyclobut-2-en-1-one is sourced from PubChem (CID 101032669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).