4-(1-ethoxyethenyl)-3-methoxy-4-methyl-2-pentylcyclobut-2-en-1-one

C15H24O3 — CID 134877872

IUPAC4-(1-ethoxyethenyl)-3-methoxy-4-methyl-2-pentylcyclobut-2-en-1-one
SMILESC=C(OCC)C1(C)C(=O)C(CCCCC)=C1OC
InChIInChI=1S/C15H24O3/c1-6-8-9-10-12-13(16)15(4,14(12)17-5)11(3)18-7-2/h3,6-10H2,1-2,4-5H3
InChIKeyWDTLVBSIIYCILF-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.61
Rot. Bonds8

About 4-(1-ethoxyethenyl)-3-methoxy-4-methyl-2-pentylcyclobut-2-en-1-one

4-(1-ethoxyethenyl)-3-methoxy-4-methyl-2-pentylcyclobut-2-en-1-one (PubChem CID 134877872) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 4-(1-ethoxyethenyl)-3-methoxy-4-methyl-2-pentylcyclobut-2-en-1-one.

Molecular Properties

Compound Name4-(1-ethoxyethenyl)-3-methoxy-4-methyl-2-pentylcyclobut-2-en-1-one
PubChem CID134877872
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name4-(1-ethoxyethenyl)-3-methoxy-4-methyl-2-pentylcyclobut-2-en-1-one
SMILESC=C(OCC)C1(C)C(=O)C(CCCCC)=C1OC
InChIInChI=1S/C15H24O3/c1-6-8-9-10-12-13(16)15(4,14(12)17-5)11(3)18-7-2/h3,6-10H2,1-2,4-5H3
InChIKeyWDTLVBSIIYCILF-UHFFFAOYSA-N
XLogP3.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Ethoxyspiro[3.5]non-2-en-1-one
CID 24974468
Spiro[3.6]dec-2-en-1-one, 3-ethoxy-
CID 55297695
3-Methoxy-4-pent-1-en-2-yl-2-pentylcyclobut-2-en-1-one
CID 134894927
2,4-Dibutyl-3-ethoxycyclobut-2-en-1-one
CID 297702
1-Butoxy-2-methylspiro[3.5]non-1-en-3-one
CID 21919556
3-Ethoxy-2-hexyl-4,4-dimethylcyclobut-2-EN-1-one
CID 21919563
3-Butoxy-4,4-dimethyl-2-propylcyclobut-2-en-1-one
CID 21919709
1-Butoxy-2-propylspiro[3.5]non-1-en-3-one
CID 21919771
3-(3,3-Dimethylbutyl)-4-ethoxycyclobut-3-ene-1,2-dione
CID 142659120
4-Butyl-3-ethoxy-4-ethylcyclobut-2-en-1-one
CID 154359057
2-Dodecyl-3-ethoxy-4,4-dimethylcyclobut-2-EN-1-one
CID 71399277
3-Ethoxy-2-hexylcyclobut-2-en-1-one
CID 102177365

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethoxyethenyl)-3-methoxy-4-methyl-2-pentylcyclobut-2-en-1-one?
The IUPAC name of 4-(1-ethoxyethenyl)-3-methoxy-4-methyl-2-pentylcyclobut-2-en-1-one (CID 134877872) is 4-(1-ethoxyethenyl)-3-methoxy-4-methyl-2-pentylcyclobut-2-en-1-one.
What is the SMILES notation for 4-(1-ethoxyethenyl)-3-methoxy-4-methyl-2-pentylcyclobut-2-en-1-one?
The canonical SMILES for 4-(1-ethoxyethenyl)-3-methoxy-4-methyl-2-pentylcyclobut-2-en-1-one is C=C(OCC)C1(C)C(=O)C(CCCCC)=C1OC.
What is the InChIKey of 4-(1-ethoxyethenyl)-3-methoxy-4-methyl-2-pentylcyclobut-2-en-1-one?
The InChIKey is WDTLVBSIIYCILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-6-8-9-10-12-13(16)15(4,14(12)17-5)11(3)18-7-2/h3,6-10H2,1-2,4-5H3.
What are the key properties of 4-(1-ethoxyethenyl)-3-methoxy-4-methyl-2-pentylcyclobut-2-en-1-one?
4-(1-ethoxyethenyl)-3-methoxy-4-methyl-2-pentylcyclobut-2-en-1-one has a molecular weight of 252.35 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethoxyethenyl)-3-methoxy-4-methyl-2-pentylcyclobut-2-en-1-one is sourced from PubChem (CID 134877872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).