3,4-diethoxy-4-hex-1-ynyl-2-methylcyclobut-2-en-1-one

C15H22O3 — CID 10562640

IUPAC3,4-diethoxy-4-hex-1-ynyl-2-methylcyclobut-2-en-1-one
SMILESCCCCC#CC1(OCC)C(=O)C(C)=C1OCC
InChIInChI=1S/C15H22O3/c1-5-8-9-10-11-15(18-7-3)13(16)12(4)14(15)17-6-2/h5-9H2,1-4H3
InChIKeyDBLMLNRTVOLDTD-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.85
Rot. Bonds6

About 3,4-diethoxy-4-hex-1-ynyl-2-methylcyclobut-2-en-1-one

3,4-diethoxy-4-hex-1-ynyl-2-methylcyclobut-2-en-1-one (PubChem CID 10562640) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3,4-diethoxy-4-hex-1-ynyl-2-methylcyclobut-2-en-1-one.

Molecular Properties

Compound Name3,4-diethoxy-4-hex-1-ynyl-2-methylcyclobut-2-en-1-one
PubChem CID10562640
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3,4-diethoxy-4-hex-1-ynyl-2-methylcyclobut-2-en-1-one
SMILESCCCCC#CC1(OCC)C(=O)C(C)=C1OCC
InChIInChI=1S/C15H22O3/c1-5-8-9-10-11-15(18-7-3)13(16)12(4)14(15)17-6-2/h5-9H2,1-4H3
InChIKeyDBLMLNRTVOLDTD-UHFFFAOYSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Hex-1-ynyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593196
4-Hex-1-ynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 14813457
4-Deca-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one
CID 15004554
4-Ethynyl-2-methyl-3-propan-2-yloxy-4-tributylstannyloxycyclobut-2-en-1-one
CID 134874025
4-Hepta-1,5-diynyl-3,4-dimethoxy-2-methylcyclobut-2-en-1-one
CID 134893096
4-Hept-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one
CID 15074637
4-But-1-ynyl-4-hex-2-ynoxy-2,3-dimethoxycyclobut-2-en-1-one
CID 15074640
4-Hex-2-ynoxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one
CID 15074641
3,4-Dimethoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one
CID 10560292
(2-Methoxy-4-oxo-3-propan-2-yl-1-prop-1-ynylcyclobut-2-en-1-yl) acetate
CID 10561776
4-Methoxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 10725833
2-Tert-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 11138844

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-4-hex-1-ynyl-2-methylcyclobut-2-en-1-one?
The IUPAC name of 3,4-diethoxy-4-hex-1-ynyl-2-methylcyclobut-2-en-1-one (CID 10562640) is 3,4-diethoxy-4-hex-1-ynyl-2-methylcyclobut-2-en-1-one.
What is the SMILES notation for 3,4-diethoxy-4-hex-1-ynyl-2-methylcyclobut-2-en-1-one?
The canonical SMILES for 3,4-diethoxy-4-hex-1-ynyl-2-methylcyclobut-2-en-1-one is CCCCC#CC1(OCC)C(=O)C(C)=C1OCC.
What is the InChIKey of 3,4-diethoxy-4-hex-1-ynyl-2-methylcyclobut-2-en-1-one?
The InChIKey is DBLMLNRTVOLDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-5-8-9-10-11-15(18-7-3)13(16)12(4)14(15)17-6-2/h5-9H2,1-4H3.
What are the key properties of 3,4-diethoxy-4-hex-1-ynyl-2-methylcyclobut-2-en-1-one?
3,4-diethoxy-4-hex-1-ynyl-2-methylcyclobut-2-en-1-one has a molecular weight of 250.34 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-4-hex-1-ynyl-2-methylcyclobut-2-en-1-one is sourced from PubChem (CID 10562640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).