(3Z)-4-hydroxy-2,3-dimethoxy-7-(3-methoxyprop-2-ynoxy)hepta-1,3-dien-5-yn-1-one

C13H14O6 — CID 134893072

IUPAC(3Z)-4-hydroxy-2,3-dimethoxy-7-(3-methoxyprop-2-ynoxy)hepta-1,3-dien-5-yn-1-one
SMILESCOC#CCOCC#C/C(O)=C(/OC)C(=C=O)OC
InChIInChI=1S/C13H14O6/c1-16-7-5-9-19-8-4-6-11(15)13(18-3)12(10-14)17-2/h15H,8-9H2,1-3H3/b13-11-
InChIKeyQDCLRSLRMICYJK-QBFSEMIESA-N
MW266.25 g/mol
LogP0.39
Rot. Bonds5

About (3Z)-4-hydroxy-2,3-dimethoxy-7-(3-methoxyprop-2-ynoxy)hepta-1,3-dien-5-yn-1-one

(3Z)-4-hydroxy-2,3-dimethoxy-7-(3-methoxyprop-2-ynoxy)hepta-1,3-dien-5-yn-1-one (PubChem CID 134893072) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is (3Z)-4-hydroxy-2,3-dimethoxy-7-(3-methoxyprop-2-ynoxy)hepta-1,3-dien-5-yn-1-one.

Molecular Properties

Compound Name(3Z)-4-hydroxy-2,3-dimethoxy-7-(3-methoxyprop-2-ynoxy)hepta-1,3-dien-5-yn-1-one
PubChem CID134893072
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name(3Z)-4-hydroxy-2,3-dimethoxy-7-(3-methoxyprop-2-ynoxy)hepta-1,3-dien-5-yn-1-one
SMILESCOC#CCOCC#C/C(O)=C(/OC)C(=C=O)OC
InChIInChI=1S/C13H14O6/c1-16-7-5-9-19-8-4-6-11(15)13(18-3)12(10-14)17-2/h15H,8-9H2,1-3H3/b13-11-
InChIKeyQDCLRSLRMICYJK-QBFSEMIESA-N
XLogP0.39
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-4-hydroxy-2,3-dimethoxy-7-(3-methoxyprop-2-ynoxy)hepta-1,3-dien-5-yn-1-one?
The IUPAC name of (3Z)-4-hydroxy-2,3-dimethoxy-7-(3-methoxyprop-2-ynoxy)hepta-1,3-dien-5-yn-1-one (CID 134893072) is (3Z)-4-hydroxy-2,3-dimethoxy-7-(3-methoxyprop-2-ynoxy)hepta-1,3-dien-5-yn-1-one.
What is the SMILES notation for (3Z)-4-hydroxy-2,3-dimethoxy-7-(3-methoxyprop-2-ynoxy)hepta-1,3-dien-5-yn-1-one?
The canonical SMILES for (3Z)-4-hydroxy-2,3-dimethoxy-7-(3-methoxyprop-2-ynoxy)hepta-1,3-dien-5-yn-1-one is COC#CCOCC#C/C(O)=C(/OC)C(=C=O)OC.
What is the InChIKey of (3Z)-4-hydroxy-2,3-dimethoxy-7-(3-methoxyprop-2-ynoxy)hepta-1,3-dien-5-yn-1-one?
The InChIKey is QDCLRSLRMICYJK-QBFSEMIESA-N. The full InChI is InChI=1S/C13H14O6/c1-16-7-5-9-19-8-4-6-11(15)13(18-3)12(10-14)17-2/h15H,8-9H2,1-3H3/b13-11-.
What are the key properties of (3Z)-4-hydroxy-2,3-dimethoxy-7-(3-methoxyprop-2-ynoxy)hepta-1,3-dien-5-yn-1-one?
(3Z)-4-hydroxy-2,3-dimethoxy-7-(3-methoxyprop-2-ynoxy)hepta-1,3-dien-5-yn-1-one has a molecular weight of 266.25 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-hydroxy-2,3-dimethoxy-7-(3-methoxyprop-2-ynoxy)hepta-1,3-dien-5-yn-1-one is sourced from PubChem (CID 134893072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).