(3Z)-2,3,4-trimethoxytetradeca-1,3-dien-5,9-diyn-1-one

C17H22O4 — CID 134874026

IUPAC(3Z)-2,3,4-trimethoxytetradeca-1,3-dien-5,9-diyn-1-one
SMILESCCCCC#CCCC#C/C(OC)=C(/OC)C(=C=O)OC
InChIInChI=1S/C17H22O4/c1-5-6-7-8-9-10-11-12-13-15(19-2)17(21-4)16(14-18)20-3/h5-7,10-11H2,1-4H3/b17-15-
InChIKeyUAIYWGKFPPHWRP-ICFOKQHNSA-N
MW290.36 g/mol
LogP2.83
Rot. Bonds7

About (3Z)-2,3,4-trimethoxytetradeca-1,3-dien-5,9-diyn-1-one

(3Z)-2,3,4-trimethoxytetradeca-1,3-dien-5,9-diyn-1-one (PubChem CID 134874026) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is (3Z)-2,3,4-trimethoxytetradeca-1,3-dien-5,9-diyn-1-one.

Molecular Properties

Compound Name(3Z)-2,3,4-trimethoxytetradeca-1,3-dien-5,9-diyn-1-one
PubChem CID134874026
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name(3Z)-2,3,4-trimethoxytetradeca-1,3-dien-5,9-diyn-1-one
SMILESCCCCC#CCCC#C/C(OC)=C(/OC)C(=C=O)OC
InChIInChI=1S/C17H22O4/c1-5-6-7-8-9-10-11-12-13-15(19-2)17(21-4)16(14-18)20-3/h5-7,10-11H2,1-4H3/b17-15-
InChIKeyUAIYWGKFPPHWRP-ICFOKQHNSA-N
XLogP2.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

non-4-yn-3-one
CID 10887980
carbon monoxide;1-methoxyhept-2-ynylidenetungsten
CID 10906434
pentadeca-5,10-diyne
CID 15530767
(3Z)-4-hydroxy-2,3-dimethoxy-7-(3-methoxyprop-2-ynoxy)hepta-1,3-dien-5-yn-1-one
CID 134893072
pentadeca-5,10-diyn-1-ol
CID 560933
undec-6-yn-5-one
CID 11240698
methyl octadec-9-ynoate
CID 534587
dimethyl nona-2,7-diynedioate
CID 11858703
methanesulfonic acid;oct-3-yn-1-ol
CID 71327437
2,2-dimethylnon-4-yn-3-one
CID 10773384
tetradeca-4,9-diyne
CID 173328648
undec-5-yn-1-ol
CID 13113234

Frequently Asked Questions

What is the IUPAC name of (3Z)-2,3,4-trimethoxytetradeca-1,3-dien-5,9-diyn-1-one?
The IUPAC name of (3Z)-2,3,4-trimethoxytetradeca-1,3-dien-5,9-diyn-1-one (CID 134874026) is (3Z)-2,3,4-trimethoxytetradeca-1,3-dien-5,9-diyn-1-one.
What is the SMILES notation for (3Z)-2,3,4-trimethoxytetradeca-1,3-dien-5,9-diyn-1-one?
The canonical SMILES for (3Z)-2,3,4-trimethoxytetradeca-1,3-dien-5,9-diyn-1-one is CCCCC#CCCC#C/C(OC)=C(/OC)C(=C=O)OC.
What is the InChIKey of (3Z)-2,3,4-trimethoxytetradeca-1,3-dien-5,9-diyn-1-one?
The InChIKey is UAIYWGKFPPHWRP-ICFOKQHNSA-N. The full InChI is InChI=1S/C17H22O4/c1-5-6-7-8-9-10-11-12-13-15(19-2)17(21-4)16(14-18)20-3/h5-7,10-11H2,1-4H3/b17-15-.
What are the key properties of (3Z)-2,3,4-trimethoxytetradeca-1,3-dien-5,9-diyn-1-one?
(3Z)-2,3,4-trimethoxytetradeca-1,3-dien-5,9-diyn-1-one has a molecular weight of 290.36 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 (3Z)-2,3,4-trimethoxytetradeca-1,3-dien-5,9-diyn-1-one is sourced from PubChem (CID 134874026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).