4-methoxy-2-(2-methylprop-1-enyl)-3-[(E)-pent-3-enyl]cyclobut-2-en-1-one

C14H20O2 — CID 10489124

IUPAC4-methoxy-2-(2-methylprop-1-enyl)-3-[(E)-pent-3-enyl]cyclobut-2-en-1-one
SMILESC/C=C/CCC1=C(C=C(C)C)C(=O)C1OC
InChIInChI=1S/C14H20O2/c1-5-6-7-8-11-12(9-10(2)3)13(15)14(11)16-4/h5-6,9,14H,7-8H2,1-4H3/b6-5+
InChIKeyHOCVQRCHMAOHJD-AATRIKPKSA-N
MW220.31 g/mol
LogP3.20
Rot. Bonds5

About 4-methoxy-2-(2-methylprop-1-enyl)-3-[(E)-pent-3-enyl]cyclobut-2-en-1-one

4-methoxy-2-(2-methylprop-1-enyl)-3-[(E)-pent-3-enyl]cyclobut-2-en-1-one (PubChem CID 10489124) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 4-methoxy-2-(2-methylprop-1-enyl)-3-[(E)-pent-3-enyl]cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-methoxy-2-(2-methylprop-1-enyl)-3-[(E)-pent-3-enyl]cyclobut-2-en-1-one
PubChem CID10489124
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name4-methoxy-2-(2-methylprop-1-enyl)-3-[(E)-pent-3-enyl]cyclobut-2-en-1-one
SMILESC/C=C/CCC1=C(C=C(C)C)C(=O)C1OC
InChIInChI=1S/C14H20O2/c1-5-6-7-8-11-12(9-10(2)3)13(15)14(11)16-4/h5-6,9,14H,7-8H2,1-4H3/b6-5+
InChIKeyHOCVQRCHMAOHJD-AATRIKPKSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-But-3-enyl-2-(2-methylprop-1-enyl)-4-trimethylsilyloxycyclobut-2-en-1-one
CID 10706768
(2R)-3-methyl-2-[(4E,6E)-2-methyl-3-oxoocta-4,6-dienyl]-2H-pyran-5-one
CID 134864916
4,4-dimethoxy-2-methyl-3-[(Z)-pent-3-enyl]cyclobut-2-en-1-one
CID 10375827
6-butyl-3,4-dimethyl-2H-pyran-5-one
CID 69346729
1-[(5R)-2-ethyl-5-methoxycyclohexa-1,3-dien-1-yl]ethanone
CID 70313568
1-methoxy-5,6,7,8-tetrahydro-1H-naphthalen-2-one
CID 70459192
2,3-Dimethyl-6-octoxycyclohexa-2,4-dien-1-one
CID 141339516
3-acetyl-5-methylidene-3,4-dihydro-1H-isochromen-8-one
CID 141810658
(5E)-5-ethenyl-4-propoxyocta-5,7-dien-3-one
CID 144482455
5-But-2-enyl-6-methoxycyclohexa-2,4-dien-1-one
CID 173320236
3-Butyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one
CID 9990698
4,4-dimethoxy-2-methyl-3-[(E)-pent-3-enyl]cyclobut-2-en-1-one
CID 10013346

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(2-methylprop-1-enyl)-3-[(E)-pent-3-enyl]cyclobut-2-en-1-one?
The IUPAC name of 4-methoxy-2-(2-methylprop-1-enyl)-3-[(E)-pent-3-enyl]cyclobut-2-en-1-one (CID 10489124) is 4-methoxy-2-(2-methylprop-1-enyl)-3-[(E)-pent-3-enyl]cyclobut-2-en-1-one.
What is the SMILES notation for 4-methoxy-2-(2-methylprop-1-enyl)-3-[(E)-pent-3-enyl]cyclobut-2-en-1-one?
The canonical SMILES for 4-methoxy-2-(2-methylprop-1-enyl)-3-[(E)-pent-3-enyl]cyclobut-2-en-1-one is C/C=C/CCC1=C(C=C(C)C)C(=O)C1OC.
What is the InChIKey of 4-methoxy-2-(2-methylprop-1-enyl)-3-[(E)-pent-3-enyl]cyclobut-2-en-1-one?
The InChIKey is HOCVQRCHMAOHJD-AATRIKPKSA-N. The full InChI is InChI=1S/C14H20O2/c1-5-6-7-8-11-12(9-10(2)3)13(15)14(11)16-4/h5-6,9,14H,7-8H2,1-4H3/b6-5+.
What are the key properties of 4-methoxy-2-(2-methylprop-1-enyl)-3-[(E)-pent-3-enyl]cyclobut-2-en-1-one?
4-methoxy-2-(2-methylprop-1-enyl)-3-[(E)-pent-3-enyl]cyclobut-2-en-1-one has a molecular weight of 220.31 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(2-methylprop-1-enyl)-3-[(E)-pent-3-enyl]cyclobut-2-en-1-one is sourced from PubChem (CID 10489124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).