4-hex-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one

C18H24O4 — CID 15074638

IUPAC4-hex-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one
SMILESCCCC#CCOC1(C#CCCCC)C(=O)C(OC)=C1OC
InChIInChI=1S/C18H24O4/c1-5-7-9-11-13-18(22-14-12-10-8-6-2)16(19)15(20-3)17(18)21-4/h5-9,14H2,1-4H3
InChIKeyWODHVHSENIHKJX-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.83
Rot. Bonds7

About 4-hex-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one

4-hex-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one (PubChem CID 15074638) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-hex-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hex-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one
PubChem CID15074638
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name4-hex-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one
SMILESCCCC#CCOC1(C#CCCCC)C(=O)C(OC)=C1OC
InChIInChI=1S/C18H24O4/c1-5-7-9-11-13-18(22-14-12-10-8-6-2)16(19)15(20-3)17(18)21-4/h5-9,14H2,1-4H3
InChIKeyWODHVHSENIHKJX-UHFFFAOYSA-N
XLogP2.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.83
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-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
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-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-Diethoxy-4-hex-1-ynyl-4-hydroxycyclobut-2-en-1-one
CID 10966984

Frequently Asked Questions

What is the IUPAC name of 4-hex-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one?
The IUPAC name of 4-hex-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one (CID 15074638) is 4-hex-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one.
What is the SMILES notation for 4-hex-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one?
The canonical SMILES for 4-hex-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one is CCCC#CCOC1(C#CCCCC)C(=O)C(OC)=C1OC.
What is the InChIKey of 4-hex-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one?
The InChIKey is WODHVHSENIHKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-5-7-9-11-13-18(22-14-12-10-8-6-2)16(19)15(20-3)17(18)21-4/h5-9,14H2,1-4H3.
What are the key properties of 4-hex-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one?
4-hex-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one has a molecular weight of 304.39 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hex-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one is sourced from PubChem (CID 15074638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).