3,4-diethoxy-2-methyl-4-(2-methylidenecyclopentyl)cyclobut-2-en-1-one

C15H22O3 — CID 11128731

IUPAC3,4-diethoxy-2-methyl-4-(2-methylidenecyclopentyl)cyclobut-2-en-1-one
SMILESC=C1CCCC1C1(OCC)C(=O)C(C)=C1OCC
InChIInChI=1S/C15H22O3/c1-5-17-14-11(4)13(16)15(14,18-6-2)12-9-7-8-10(12)3/h12H,3,5-9H2,1-2,4H3
InChIKeyIYSMDADHESATSR-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.01
Rot. Bonds5

About 3,4-diethoxy-2-methyl-4-(2-methylidenecyclopentyl)cyclobut-2-en-1-one

3,4-diethoxy-2-methyl-4-(2-methylidenecyclopentyl)cyclobut-2-en-1-one (PubChem CID 11128731) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3,4-diethoxy-2-methyl-4-(2-methylidenecyclopentyl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name3,4-diethoxy-2-methyl-4-(2-methylidenecyclopentyl)cyclobut-2-en-1-one
PubChem CID11128731
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3,4-diethoxy-2-methyl-4-(2-methylidenecyclopentyl)cyclobut-2-en-1-one
SMILESC=C1CCCC1C1(OCC)C(=O)C(C)=C1OCC
InChIInChI=1S/C15H22O3/c1-5-17-14-11(4)13(16)15(14,18-6-2)12-9-7-8-10(12)3/h12H,3,5-9H2,1-2,4H3
InChIKeyIYSMDADHESATSR-UHFFFAOYSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Butyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593193
4-Methoxy-2-propan-2-yl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 10060124
3,4-Dimethoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 10560390
3,4-Diethoxy-2,4-bis(2-methylprop-2-enyl)cyclobut-2-en-1-one
CID 10912392
2-Butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 11128011
3-butyl-4-(3,4-dihydro-2H-pyran-6-yl)-4-methoxycyclopent-2-en-1-one
CID 11357146
CID 11772962
CID 11772962
2-Butyl-4-methoxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 101072506

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-2-methyl-4-(2-methylidenecyclopentyl)cyclobut-2-en-1-one?
The IUPAC name of 3,4-diethoxy-2-methyl-4-(2-methylidenecyclopentyl)cyclobut-2-en-1-one (CID 11128731) is 3,4-diethoxy-2-methyl-4-(2-methylidenecyclopentyl)cyclobut-2-en-1-one.
What is the SMILES notation for 3,4-diethoxy-2-methyl-4-(2-methylidenecyclopentyl)cyclobut-2-en-1-one?
The canonical SMILES for 3,4-diethoxy-2-methyl-4-(2-methylidenecyclopentyl)cyclobut-2-en-1-one is C=C1CCCC1C1(OCC)C(=O)C(C)=C1OCC.
What is the InChIKey of 3,4-diethoxy-2-methyl-4-(2-methylidenecyclopentyl)cyclobut-2-en-1-one?
The InChIKey is IYSMDADHESATSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-5-17-14-11(4)13(16)15(14,18-6-2)12-9-7-8-10(12)3/h12H,3,5-9H2,1-2,4H3.
What are the key properties of 3,4-diethoxy-2-methyl-4-(2-methylidenecyclopentyl)cyclobut-2-en-1-one?
3,4-diethoxy-2-methyl-4-(2-methylidenecyclopentyl)cyclobut-2-en-1-one has a molecular weight of 250.34 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-2-methyl-4-(2-methylidenecyclopentyl)cyclobut-2-en-1-one is sourced from PubChem (CID 11128731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).