4-hydroxy-2,3-dimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one

C17H20O4 — CID 15004570

IUPAC4-hydroxy-2,3-dimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one
SMILESC=CCCCC#CCCC#CC1(O)C(=O)C(OC)=C1OC
InChIInChI=1S/C17H20O4/c1-4-5-6-7-8-9-10-11-12-13-17(19)15(18)14(20-2)16(17)21-3/h4,19H,1,5-7,10-11H2,2-3H3
InChIKeyBZOPAWQWCZJWFU-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.95
Rot. Bonds6

About 4-hydroxy-2,3-dimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one

4-hydroxy-2,3-dimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one (PubChem CID 15004570) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 4-hydroxy-2,3-dimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2,3-dimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one
PubChem CID15004570
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name4-hydroxy-2,3-dimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one
SMILESC=CCCCC#CCCC#CC1(O)C(=O)C(OC)=C1OC
InChIInChI=1S/C17H20O4/c1-4-5-6-7-8-9-10-11-12-13-17(19)15(18)14(20-2)16(17)21-3/h4,19H,1,5-7,10-11H2,2-3H3
InChIKeyBZOPAWQWCZJWFU-UHFFFAOYSA-N
XLogP1.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.95
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

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non-1-en-6-yne
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CID 10058299
[methyl(tridec-12-en-1,7-diynyl)phosphoryl]benzene
CID 11088260
hex-5-enenitrile;methyl hex-5-enoate
CID 88843727
(2E)-2-benzylidenenon-8-en-3-yn-1-ol
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(3S,4R,5R)-4-hydroxy-3-icos-19-en-11-ynyl-5-methyloxolan-2-one;(3S,4R,5R)-4-hydroxy-3-icos-11-ynyl-5-methyloxolan-2-one
CID 6712595
(3R)-3-but-3-enyl-3-hex-1-ynylcyclohexan-1-one
CID 134944405
carbon monoxide;cobalt;9-ethylsulfanylnon-1-en-6-yne
CID 11048940
methyl (1R,2R,6R)-1,2-dimethyl-4-oxo-6-pent-4-enylcyclohexane-1-carboxylate
CID 11218965
methyl (2S)-2-methoxy-12-methyloctadec-17-en-5-ynoate
CID 11809857
undec-10-en-2-ynoic acid
CID 134988381

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,3-dimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-2,3-dimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one (CID 15004570) is 4-hydroxy-2,3-dimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2,3-dimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-2,3-dimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one is C=CCCCC#CCCC#CC1(O)C(=O)C(OC)=C1OC.
What is the InChIKey of 4-hydroxy-2,3-dimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one?
The InChIKey is BZOPAWQWCZJWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-4-5-6-7-8-9-10-11-12-13-17(19)15(18)14(20-2)16(17)21-3/h4,19H,1,5-7,10-11H2,2-3H3.
What are the key properties of 4-hydroxy-2,3-dimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one?
4-hydroxy-2,3-dimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one has a molecular weight of 288.34 g/mol, XLogP of 1.95, 6 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-undec-10-en-1,5-diynylcyclobut-2-en-1-one is sourced from PubChem (CID 15004570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).