(3Z)-7-hept-2-ynoxy-4-hydroxy-2,3-dimethoxyhepta-1,3-dien-5-yn-1-one

C16H20O5 — CID 134873890

IUPAC(3Z)-7-hept-2-ynoxy-4-hydroxy-2,3-dimethoxyhepta-1,3-dien-5-yn-1-one
SMILESCCCCC#CCOCC#C/C(O)=C(/OC)C(=C=O)OC
InChIInChI=1S/C16H20O5/c1-4-5-6-7-8-11-21-12-9-10-14(18)16(20-3)15(13-17)19-2/h18H,4-6,11-12H2,1-3H3/b16-14-
InChIKeyAZCJULSNWDJHEF-PEZBUJJGSA-N
MW292.33 g/mol
LogP1.98
Rot. Bonds7

About (3Z)-7-hept-2-ynoxy-4-hydroxy-2,3-dimethoxyhepta-1,3-dien-5-yn-1-one

(3Z)-7-hept-2-ynoxy-4-hydroxy-2,3-dimethoxyhepta-1,3-dien-5-yn-1-one (PubChem CID 134873890) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is (3Z)-7-hept-2-ynoxy-4-hydroxy-2,3-dimethoxyhepta-1,3-dien-5-yn-1-one.

Molecular Properties

Compound Name(3Z)-7-hept-2-ynoxy-4-hydroxy-2,3-dimethoxyhepta-1,3-dien-5-yn-1-one
PubChem CID134873890
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name(3Z)-7-hept-2-ynoxy-4-hydroxy-2,3-dimethoxyhepta-1,3-dien-5-yn-1-one
SMILESCCCCC#CCOCC#C/C(O)=C(/OC)C(=C=O)OC
InChIInChI=1S/C16H20O5/c1-4-5-6-7-8-11-21-12-9-10-14(18)16(20-3)15(13-17)19-2/h18H,4-6,11-12H2,1-3H3/b16-14-
InChIKeyAZCJULSNWDJHEF-PEZBUJJGSA-N
XLogP1.98
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (3Z)-7-hept-2-ynoxy-4-hydroxy-2,3-dimethoxyhepta-1,3-dien-5-yn-1-one?
The IUPAC name of (3Z)-7-hept-2-ynoxy-4-hydroxy-2,3-dimethoxyhepta-1,3-dien-5-yn-1-one (CID 134873890) is (3Z)-7-hept-2-ynoxy-4-hydroxy-2,3-dimethoxyhepta-1,3-dien-5-yn-1-one.
What is the SMILES notation for (3Z)-7-hept-2-ynoxy-4-hydroxy-2,3-dimethoxyhepta-1,3-dien-5-yn-1-one?
The canonical SMILES for (3Z)-7-hept-2-ynoxy-4-hydroxy-2,3-dimethoxyhepta-1,3-dien-5-yn-1-one is CCCCC#CCOCC#C/C(O)=C(/OC)C(=C=O)OC.
What is the InChIKey of (3Z)-7-hept-2-ynoxy-4-hydroxy-2,3-dimethoxyhepta-1,3-dien-5-yn-1-one?
The InChIKey is AZCJULSNWDJHEF-PEZBUJJGSA-N. The full InChI is InChI=1S/C16H20O5/c1-4-5-6-7-8-11-21-12-9-10-14(18)16(20-3)15(13-17)19-2/h18H,4-6,11-12H2,1-3H3/b16-14-.
What are the key properties of (3Z)-7-hept-2-ynoxy-4-hydroxy-2,3-dimethoxyhepta-1,3-dien-5-yn-1-one?
(3Z)-7-hept-2-ynoxy-4-hydroxy-2,3-dimethoxyhepta-1,3-dien-5-yn-1-one has a molecular weight of 292.33 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-7-hept-2-ynoxy-4-hydroxy-2,3-dimethoxyhepta-1,3-dien-5-yn-1-one is sourced from PubChem (CID 134873890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).