acetyl chloride;pyridine;2,2,5,5-tetramethoxyhexane;(3Z,7Z)-1,1,1-trichloro-4,7-dimethoxydeca-3,7-diene-2,9-dione

C29H45Cl4NO9 — CID 158220122

IUPACacetyl chloride;pyridine;2,2,5,5-tetramethoxyhexane;(3Z,7Z)-1,1,1-trichloro-4,7-dimethoxydeca-3,7-diene-2,9-dione
SMILESCC(=O)Cl.CO/C(=C\C(C)=O)CC/C(=C/C(=O)C(Cl)(Cl)Cl)OC.COC(C)(CCC(C)(OC)OC)OC.c1ccncc1
InChIInChI=1S/C12H15Cl3O4.C10H22O4.C5H5N.C2H3ClO/c1-8(16)6-9(18-2)4-5-10(19-3)7-11(17)12(13,14)15;1-9(11-3,12-4)7-8-10(2,13-5)14-6;1-2-4-6-5-3-1;1-2(3)4/h6-7H,4-5H2,1-3H3;7-8H2,1-6H3;1-5H;1H3/b9-6-,10-7-;;;
InChIKeyGDDILJULDSWTSF-XURGJFIQSA-N
MW693.49 g/mol
LogP6.99
Rot. Bonds14

About acetyl chloride;pyridine;2,2,5,5-tetramethoxyhexane;(3Z,7Z)-1,1,1-trichloro-4,7-dimethoxydeca-3,7-diene-2,9-dione

acetyl chloride;pyridine;2,2,5,5-tetramethoxyhexane;(3Z,7Z)-1,1,1-trichloro-4,7-dimethoxydeca-3,7-diene-2,9-dione (PubChem CID 158220122) has the molecular formula C29H45Cl4NO9 and a molecular weight of 693.49 g/mol. Its IUPAC name is acetyl chloride;pyridine;2,2,5,5-tetramethoxyhexane;(3Z,7Z)-1,1,1-trichloro-4,7-dimethoxydeca-3,7-diene-2,9-dione.

Molecular Properties

Compound Nameacetyl chloride;pyridine;2,2,5,5-tetramethoxyhexane;(3Z,7Z)-1,1,1-trichloro-4,7-dimethoxydeca-3,7-diene-2,9-dione
PubChem CID158220122
Molecular FormulaC29H45Cl4NO9
Molecular Weight693.49 g/mol
Exact Mass691.18
IUPAC Nameacetyl chloride;pyridine;2,2,5,5-tetramethoxyhexane;(3Z,7Z)-1,1,1-trichloro-4,7-dimethoxydeca-3,7-diene-2,9-dione
SMILESCC(=O)Cl.CO/C(=C\C(C)=O)CC/C(=C/C(=O)C(Cl)(Cl)Cl)OC.COC(C)(CCC(C)(OC)OC)OC.c1ccncc1
InChIInChI=1S/C12H15Cl3O4.C10H22O4.C5H5N.C2H3ClO/c1-8(16)6-9(18-2)4-5-10(19-3)7-11(17)12(13,14)15;1-9(11-3,12-4)7-8-10(2,13-5)14-6;1-2-4-6-5-3-1;1-2(3)4/h6-7H,4-5H2,1-3H3;7-8H2,1-6H3;1-5H;1H3/b9-6-,10-7-;;;
InChIKeyGDDILJULDSWTSF-XURGJFIQSA-N
XLogP6.99
TPSA119.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.49
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl chloride;pyridine;2,2,5,5-tetramethoxyhexane;(3Z,7Z)-1,1,1-trichloro-4,7-dimethoxydeca-3,7-diene-2,9-dione?
The IUPAC name of acetyl chloride;pyridine;2,2,5,5-tetramethoxyhexane;(3Z,7Z)-1,1,1-trichloro-4,7-dimethoxydeca-3,7-diene-2,9-dione (CID 158220122) is acetyl chloride;pyridine;2,2,5,5-tetramethoxyhexane;(3Z,7Z)-1,1,1-trichloro-4,7-dimethoxydeca-3,7-diene-2,9-dione.
What is the SMILES notation for acetyl chloride;pyridine;2,2,5,5-tetramethoxyhexane;(3Z,7Z)-1,1,1-trichloro-4,7-dimethoxydeca-3,7-diene-2,9-dione?
The canonical SMILES for acetyl chloride;pyridine;2,2,5,5-tetramethoxyhexane;(3Z,7Z)-1,1,1-trichloro-4,7-dimethoxydeca-3,7-diene-2,9-dione is CC(=O)Cl.CO/C(=C\C(C)=O)CC/C(=C/C(=O)C(Cl)(Cl)Cl)OC.COC(C)(CCC(C)(OC)OC)OC.c1ccncc1.
What is the InChIKey of acetyl chloride;pyridine;2,2,5,5-tetramethoxyhexane;(3Z,7Z)-1,1,1-trichloro-4,7-dimethoxydeca-3,7-diene-2,9-dione?
The InChIKey is GDDILJULDSWTSF-XURGJFIQSA-N. The full InChI is InChI=1S/C12H15Cl3O4.C10H22O4.C5H5N.C2H3ClO/c1-8(16)6-9(18-2)4-5-10(19-3)7-11(17)12(13,14)15;1-9(11-3,12-4)7-8-10(2,13-5)14-6;1-2-4-6-5-3-1;1-2(3)4/h6-7H,4-5H2,1-3H3;7-8H2,1-6H3;1-5H;1H3/b9-6-,10-7-;;;.
What are the key properties of acetyl chloride;pyridine;2,2,5,5-tetramethoxyhexane;(3Z,7Z)-1,1,1-trichloro-4,7-dimethoxydeca-3,7-diene-2,9-dione?
acetyl chloride;pyridine;2,2,5,5-tetramethoxyhexane;(3Z,7Z)-1,1,1-trichloro-4,7-dimethoxydeca-3,7-diene-2,9-dione has a molecular weight of 693.49 g/mol, XLogP of 6.99, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;pyridine;2,2,5,5-tetramethoxyhexane;(3Z,7Z)-1,1,1-trichloro-4,7-dimethoxydeca-3,7-diene-2,9-dione is sourced from PubChem (CID 158220122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).