2-[(1Z,3Z)-hepta-1,3-dienyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

C12H18BNO4 — CID 88917974

IUPAC2-[(1Z,3Z)-hepta-1,3-dienyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCCC/C=C\C=C/B1OC(=O)CN(C)CC(=O)O1
InChIInChI=1S/C12H18BNO4/c1-3-4-5-6-7-8-13-17-11(15)9-14(2)10-12(16)18-13/h5-8H,3-4,9-10H2,1-2H3/b6-5-,8-7-
InChIKeyWETLERWIDYTGSE-ISTTXYCBSA-N
MW251.09 g/mol
LogP0.96
Rot. Bonds4

About 2-[(1Z,3Z)-hepta-1,3-dienyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

2-[(1Z,3Z)-hepta-1,3-dienyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 88917974) has the molecular formula C12H18BNO4 and a molecular weight of 251.09 g/mol. Its IUPAC name is 2-[(1Z,3Z)-hepta-1,3-dienyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name2-[(1Z,3Z)-hepta-1,3-dienyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID88917974
Molecular FormulaC12H18BNO4
Molecular Weight251.09 g/mol
Exact Mass251.13
IUPAC Name2-[(1Z,3Z)-hepta-1,3-dienyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCCC/C=C\C=C/B1OC(=O)CN(C)CC(=O)O1
InChIInChI=1S/C12H18BNO4/c1-3-4-5-6-7-8-13-17-11(15)9-14(2)10-12(16)18-13/h5-8H,3-4,9-10H2,1-2H3/b6-5-,8-7-
InChIKeyWETLERWIDYTGSE-ISTTXYCBSA-N
XLogP0.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.09
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z,3Z)-hepta-1,3-dienyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 2-[(1Z,3Z)-hepta-1,3-dienyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (CID 88917974) is 2-[(1Z,3Z)-hepta-1,3-dienyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 2-[(1Z,3Z)-hepta-1,3-dienyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 2-[(1Z,3Z)-hepta-1,3-dienyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is CCC/C=C\C=C/B1OC(=O)CN(C)CC(=O)O1.
What is the InChIKey of 2-[(1Z,3Z)-hepta-1,3-dienyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is WETLERWIDYTGSE-ISTTXYCBSA-N. The full InChI is InChI=1S/C12H18BNO4/c1-3-4-5-6-7-8-13-17-11(15)9-14(2)10-12(16)18-13/h5-8H,3-4,9-10H2,1-2H3/b6-5-,8-7-.
What are the key properties of 2-[(1Z,3Z)-hepta-1,3-dienyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
2-[(1Z,3Z)-hepta-1,3-dienyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 251.09 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z,3Z)-hepta-1,3-dienyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 88917974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).