4-(3-hept-2-ynoxyprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one

C16H20O5 — CID 10447042

IUPAC4-(3-hept-2-ynoxyprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
SMILESCCCCC#CCOCC#CC1(O)C(=O)C(OC)=C1OC
InChIInChI=1S/C16H20O5/c1-4-5-6-7-8-11-21-12-9-10-16(18)14(17)13(19-2)15(16)20-3/h18H,4-6,11-12H2,1-3H3
InChIKeyHTBPVKHEBPATLC-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.02
Rot. Bonds6

About 4-(3-hept-2-ynoxyprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one

4-(3-hept-2-ynoxyprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one (PubChem CID 10447042) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-(3-hept-2-ynoxyprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-(3-hept-2-ynoxyprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
PubChem CID10447042
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name4-(3-hept-2-ynoxyprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
SMILESCCCCC#CCOCC#CC1(O)C(=O)C(OC)=C1OC
InChIInChI=1S/C16H20O5/c1-4-5-6-7-8-11-21-12-9-10-16(18)14(17)13(19-2)15(16)20-3/h18H,4-6,11-12H2,1-3H3
InChIKeyHTBPVKHEBPATLC-UHFFFAOYSA-N
XLogP1.02
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-Cyclobuten-1-one, 2,3-diethoxy-4-hydroxy-4-[(trimethylsilyl)ethynyl]-
CID 11000066
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-Hydroxy-2,3-dimethoxy-4-(2-trimethylsilylethynyl)cyclobut-2-en-1-one
CID 85574271
Ethyl 3-(1-hydroxy-2,3-dimethoxy-4-oxocyclobut-2-en-1-yl)prop-2-ynoate
CID 134892974
3,4-Diisopropoxy-2-hydroxy-2-methylcyclobut-3-ene-1-one
CID 14140277
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
4-Hex-1-ynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 14813457
4-Deca-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one
CID 15004554

Frequently Asked Questions

What is the IUPAC name of 4-(3-hept-2-ynoxyprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one?
The IUPAC name of 4-(3-hept-2-ynoxyprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one (CID 10447042) is 4-(3-hept-2-ynoxyprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one.
What is the SMILES notation for 4-(3-hept-2-ynoxyprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one?
The canonical SMILES for 4-(3-hept-2-ynoxyprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one is CCCCC#CCOCC#CC1(O)C(=O)C(OC)=C1OC.
What is the InChIKey of 4-(3-hept-2-ynoxyprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one?
The InChIKey is HTBPVKHEBPATLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-4-5-6-7-8-11-21-12-9-10-16(18)14(17)13(19-2)15(16)20-3/h18H,4-6,11-12H2,1-3H3.
What are the key properties of 4-(3-hept-2-ynoxyprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one?
4-(3-hept-2-ynoxyprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one has a molecular weight of 292.33 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hept-2-ynoxyprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one is sourced from PubChem (CID 10447042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).