4-hex-2-ynoxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one

C15H18O4 — CID 15074641

IUPAC4-hex-2-ynoxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one
SMILESCC#CC1(OCC#CCCC)C(=O)C(OC)=C1OC
InChIInChI=1S/C15H18O4/c1-5-7-8-9-11-19-15(10-6-2)13(16)12(17-3)14(15)18-4/h5,7,11H2,1-4H3
InChIKeyBLLQUKYPXQLMNM-UHFFFAOYSA-N
MW262.30 g/mol
LogP1.66
Rot. Bonds5

About 4-hex-2-ynoxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one

4-hex-2-ynoxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one (PubChem CID 15074641) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is 4-hex-2-ynoxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hex-2-ynoxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one
PubChem CID15074641
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name4-hex-2-ynoxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one
SMILESCC#CC1(OCC#CCCC)C(=O)C(OC)=C1OC
InChIInChI=1S/C15H18O4/c1-5-7-8-9-11-19-15(10-6-2)13(16)12(17-3)14(15)18-4/h5,7,11H2,1-4H3
InChIKeyBLLQUKYPXQLMNM-UHFFFAOYSA-N
XLogP1.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-Ethoxyethynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 85574270
4-(3-Hept-2-ynoxyprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 10447042
4-Hydroxy-4-pent-1-ynyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 10978398
2,3,4-Tri-tert-butoxycyclobut-2-en-1-one
CID 13146970
2,3-Dimethoxy-4-trimethylsilyloxy-4-(3-trimethylsilyloxyprop-1-ynyl)cyclobut-2-en-1-one
CID 13460297
4-Hex-1-ynyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 14140283
4-(Hexa-1,5-diyn-1-yl)-2,3,4-trimethoxycyclobut-2-en-1-one
CID 15004553
4-Deca-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one
CID 15004554
4-Hydroxy-2,3-dimethoxy-4-[3-(3-methoxyprop-2-ynoxy)prop-1-ynyl]cyclobut-2-en-1-one
CID 134873578
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

Frequently Asked Questions

What is the IUPAC name of 4-hex-2-ynoxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one?
The IUPAC name of 4-hex-2-ynoxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one (CID 15074641) is 4-hex-2-ynoxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one.
What is the SMILES notation for 4-hex-2-ynoxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one?
The canonical SMILES for 4-hex-2-ynoxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one is CC#CC1(OCC#CCCC)C(=O)C(OC)=C1OC.
What is the InChIKey of 4-hex-2-ynoxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one?
The InChIKey is BLLQUKYPXQLMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-5-7-8-9-11-19-15(10-6-2)13(16)12(17-3)14(15)18-4/h5,7,11H2,1-4H3.
What are the key properties of 4-hex-2-ynoxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one?
4-hex-2-ynoxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one has a molecular weight of 262.30 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hex-2-ynoxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one is sourced from PubChem (CID 15074641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).