3,4-diethoxy-2,4-bis(2-methylprop-2-enyl)cyclobut-2-en-1-one

C16H24O3 — CID 10912392

IUPAC3,4-diethoxy-2,4-bis(2-methylprop-2-enyl)cyclobut-2-en-1-one
SMILESC=C(C)CC1=C(OCC)C(CC(=C)C)(OCC)C1=O
InChIInChI=1S/C16H24O3/c1-7-18-15-13(9-11(3)4)14(17)16(15,19-8-2)10-12(5)6/h3,5,7-10H2,1-2,4,6H3
InChIKeyOXJPHEGCHQLVKN-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.57
Rot. Bonds8

About 3,4-diethoxy-2,4-bis(2-methylprop-2-enyl)cyclobut-2-en-1-one

3,4-diethoxy-2,4-bis(2-methylprop-2-enyl)cyclobut-2-en-1-one (PubChem CID 10912392) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 3,4-diethoxy-2,4-bis(2-methylprop-2-enyl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name3,4-diethoxy-2,4-bis(2-methylprop-2-enyl)cyclobut-2-en-1-one
PubChem CID10912392
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name3,4-diethoxy-2,4-bis(2-methylprop-2-enyl)cyclobut-2-en-1-one
SMILESC=C(C)CC1=C(OCC)C(CC(=C)C)(OCC)C1=O
InChIInChI=1S/C16H24O3/c1-7-18-15-13(9-11(3)4)14(17)16(15,19-8-2)10-12(5)6/h3,5,7-10H2,1-2,4,6H3
InChIKeyOXJPHEGCHQLVKN-UHFFFAOYSA-N
XLogP3.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.57
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
2,3,4-Trimethoxy-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one
CID 15701473
3,4-Diethoxy-2,4-bis(prop-2-enyl)cyclobut-2-en-1-one
CID 10911551
3,4-Diethoxy-2-methyl-4-(2-methylidenecyclopentyl)cyclobut-2-en-1-one
CID 11128731
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
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
4-Methoxy-2-methyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 11447148
4-Allyl-3,4-diethoxy-2-methylcyclobut-2-enone
CID 15272188
2-Butyl-4-hydroxy-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 101072504
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-2,4-bis(2-methylprop-2-enyl)cyclobut-2-en-1-one?
The IUPAC name of 3,4-diethoxy-2,4-bis(2-methylprop-2-enyl)cyclobut-2-en-1-one (CID 10912392) is 3,4-diethoxy-2,4-bis(2-methylprop-2-enyl)cyclobut-2-en-1-one.
What is the SMILES notation for 3,4-diethoxy-2,4-bis(2-methylprop-2-enyl)cyclobut-2-en-1-one?
The canonical SMILES for 3,4-diethoxy-2,4-bis(2-methylprop-2-enyl)cyclobut-2-en-1-one is C=C(C)CC1=C(OCC)C(CC(=C)C)(OCC)C1=O.
What is the InChIKey of 3,4-diethoxy-2,4-bis(2-methylprop-2-enyl)cyclobut-2-en-1-one?
The InChIKey is OXJPHEGCHQLVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-7-18-15-13(9-11(3)4)14(17)16(15,19-8-2)10-12(5)6/h3,5,7-10H2,1-2,4,6H3.
What are the key properties of 3,4-diethoxy-2,4-bis(2-methylprop-2-enyl)cyclobut-2-en-1-one?
3,4-diethoxy-2,4-bis(2-methylprop-2-enyl)cyclobut-2-en-1-one has a molecular weight of 264.36 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-2,4-bis(2-methylprop-2-enyl)cyclobut-2-en-1-one is sourced from PubChem (CID 10912392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).