4-hydroxy-2,3-dimethoxy-4-(7-methyloct-6-en-1-ynyl)cyclobut-2-en-1-one

C15H20O4 — CID 132564797

IUPAC4-hydroxy-2,3-dimethoxy-4-(7-methyloct-6-en-1-ynyl)cyclobut-2-en-1-one
SMILESCOC1=C(OC)C(O)(C#CCCCC=C(C)C)C1=O
InChIInChI=1S/C15H20O4/c1-11(2)9-7-5-6-8-10-15(17)13(16)12(18-3)14(15)19-4/h9,17H,5-7H2,1-4H3
InChIKeyFFMPHWNFABCYCV-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.94
Rot. Bonds5

About 4-hydroxy-2,3-dimethoxy-4-(7-methyloct-6-en-1-ynyl)cyclobut-2-en-1-one

4-hydroxy-2,3-dimethoxy-4-(7-methyloct-6-en-1-ynyl)cyclobut-2-en-1-one (PubChem CID 132564797) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-hydroxy-2,3-dimethoxy-4-(7-methyloct-6-en-1-ynyl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2,3-dimethoxy-4-(7-methyloct-6-en-1-ynyl)cyclobut-2-en-1-one
PubChem CID132564797
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name4-hydroxy-2,3-dimethoxy-4-(7-methyloct-6-en-1-ynyl)cyclobut-2-en-1-one
SMILESCOC1=C(OC)C(O)(C#CCCCC=C(C)C)C1=O
InChIInChI=1S/C15H20O4/c1-11(2)9-7-5-6-8-10-15(17)13(16)12(18-3)14(15)19-4/h9,17H,5-7H2,1-4H3
InChIKeyFFMPHWNFABCYCV-UHFFFAOYSA-N
XLogP1.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(Hex-1-yn-1-yl)-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one
CID 14033471
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
4-Ethenyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 11229870
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
2-Ethenyl-4-hex-1-ynyl-4-hydroxy-3-methoxycyclobut-2-en-1-one
CID 14415860
4-Hydroxy-2,3-dimethoxy-4-[3-(3-methoxyprop-2-ynoxy)prop-1-ynyl]cyclobut-2-en-1-one
CID 134873578
4-Hydroxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one
CID 10749929
4-[(5R)-5,9-dimethyldeca-1,2,8-trienyl]-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 10780988
4-Hydroxy-2,3-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593188

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,3-dimethoxy-4-(7-methyloct-6-en-1-ynyl)cyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-2,3-dimethoxy-4-(7-methyloct-6-en-1-ynyl)cyclobut-2-en-1-one (CID 132564797) is 4-hydroxy-2,3-dimethoxy-4-(7-methyloct-6-en-1-ynyl)cyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2,3-dimethoxy-4-(7-methyloct-6-en-1-ynyl)cyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-2,3-dimethoxy-4-(7-methyloct-6-en-1-ynyl)cyclobut-2-en-1-one is COC1=C(OC)C(O)(C#CCCCC=C(C)C)C1=O.
What is the InChIKey of 4-hydroxy-2,3-dimethoxy-4-(7-methyloct-6-en-1-ynyl)cyclobut-2-en-1-one?
The InChIKey is FFMPHWNFABCYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-11(2)9-7-5-6-8-10-15(17)13(16)12(18-3)14(15)19-4/h9,17H,5-7H2,1-4H3.
What are the key properties of 4-hydroxy-2,3-dimethoxy-4-(7-methyloct-6-en-1-ynyl)cyclobut-2-en-1-one?
4-hydroxy-2,3-dimethoxy-4-(7-methyloct-6-en-1-ynyl)cyclobut-2-en-1-one has a molecular weight of 264.32 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,3-dimethoxy-4-(7-methyloct-6-en-1-ynyl)cyclobut-2-en-1-one is sourced from PubChem (CID 132564797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).