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

C19H26O4 — CID 15074637

IUPAC4-hept-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one
SMILESCCCCC#CCOC1(C#CCCCC)C(=O)C(OC)=C1OC
InChIInChI=1S/C19H26O4/c1-5-7-9-11-13-15-23-19(14-12-10-8-6-2)17(20)16(21-3)18(19)22-4/h5-10,15H2,1-4H3
InChIKeyJQFQAPBVHGSSDR-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.22
Rot. Bonds8

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

4-hept-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one (PubChem CID 15074637) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 4-hept-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hept-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one
PubChem CID15074637
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name4-hept-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one
SMILESCCCCC#CCOC1(C#CCCCC)C(=O)C(OC)=C1OC
InChIInChI=1S/C19H26O4/c1-5-7-9-11-13-15-23-19(14-12-10-8-6-2)17(20)16(21-3)18(19)22-4/h5-10,15H2,1-4H3
InChIKeyJQFQAPBVHGSSDR-UHFFFAOYSA-N
XLogP3.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.22
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-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
2,3-Diethoxy-4-hydroxy-4-(3-methoxyprop-1-ynyl)cyclobut-2-en-1-one
CID 11053760

Frequently Asked Questions

What is the IUPAC name of 4-hept-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one?
The IUPAC name of 4-hept-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one (CID 15074637) is 4-hept-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one.
What is the SMILES notation for 4-hept-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one?
The canonical SMILES for 4-hept-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one is CCCCC#CCOC1(C#CCCCC)C(=O)C(OC)=C1OC.
What is the InChIKey of 4-hept-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one?
The InChIKey is JQFQAPBVHGSSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-5-7-9-11-13-15-23-19(14-12-10-8-6-2)17(20)16(21-3)18(19)22-4/h5-10,15H2,1-4H3.
What are the key properties of 4-hept-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one?
4-hept-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one has a molecular weight of 318.41 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hept-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one is sourced from PubChem (CID 15074637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).