4-deca-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one

C17H22O4 — CID 15004554

IUPAC4-deca-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one
SMILESCCCCC#CCCC#CC1(OC)C(=O)C(OC)=C1OC
InChIInChI=1S/C17H22O4/c1-5-6-7-8-9-10-11-12-13-17(21-4)15(18)14(19-2)16(17)20-3/h5-7,10-11H2,1-4H3
InChIKeyMGDAEJVTCJVPOH-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.44
Rot. Bonds6

About 4-deca-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one

4-deca-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one (PubChem CID 15004554) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-deca-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-deca-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one
PubChem CID15004554
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name4-deca-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one
SMILESCCCCC#CCCC#CC1(OC)C(=O)C(OC)=C1OC
InChIInChI=1S/C17H22O4/c1-5-6-7-8-9-10-11-12-13-17(21-4)15(18)14(19-2)16(17)20-3/h5-7,10-11H2,1-4H3
InChIKeyMGDAEJVTCJVPOH-UHFFFAOYSA-N
XLogP2.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-(3-Hept-2-ynoxyprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 10447042
4-Hex-1-ynyl-2,3-dimethoxy-4-trimethylsilyloxycyclobut-2-en-1-one
CID 13460295
4-Hex-1-ynyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 14140283
4-Hex-1-ynyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 14169194
4-(Hexa-1,5-diyn-1-yl)-2,3,4-trimethoxycyclobut-2-en-1-one
CID 15004553
4-Hepta-1,5-diynyl-3,4-dimethoxy-2-methylcyclobut-2-en-1-one
CID 134893096
3,4-Diethoxy-4-hex-1-ynyl-2-methylcyclobut-2-en-1-one
CID 10562640
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
2,3,4-Trimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one
CID 15004558
4-Deca-1,5-diynyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 15004569

Frequently Asked Questions

What is the IUPAC name of 4-deca-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one?
The IUPAC name of 4-deca-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one (CID 15004554) is 4-deca-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one.
What is the SMILES notation for 4-deca-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one?
The canonical SMILES for 4-deca-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one is CCCCC#CCCC#CC1(OC)C(=O)C(OC)=C1OC.
What is the InChIKey of 4-deca-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one?
The InChIKey is MGDAEJVTCJVPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-5-6-7-8-9-10-11-12-13-17(21-4)15(18)14(19-2)16(17)20-3/h5-7,10-11H2,1-4H3.
What are the key properties of 4-deca-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one?
4-deca-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one has a molecular weight of 290.36 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deca-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one is sourced from PubChem (CID 15004554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).