(4E,5E)-1-methyl-4,5-bis(prop-2-enylidene)cyclohepta-2,6-diene-1-carbonyl chloride

C15H15ClO — CID 134445725

IUPAC(4E,5E)-1-methyl-4,5-bis(prop-2-enylidene)cyclohepta-2,6-diene-1-carbonyl chloride
SMILESC=C/C=C1\C=CC(C)(C(=O)Cl)C=C\C1=C/C=C
InChIInChI=1S/C15H15ClO/c1-4-6-12-8-10-15(3,14(16)17)11-9-13(12)7-5-2/h4-11H,1-2H2,3H3/b12-6+,13-7+
InChIKeyAPILUQAAQZZBMP-PWHKKFIBSA-N
MW246.74 g/mol
LogP4.11
Rot. Bonds3

About (4E,5E)-1-methyl-4,5-bis(prop-2-enylidene)cyclohepta-2,6-diene-1-carbonyl chloride

(4E,5E)-1-methyl-4,5-bis(prop-2-enylidene)cyclohepta-2,6-diene-1-carbonyl chloride (PubChem CID 134445725) has the molecular formula C15H15ClO and a molecular weight of 246.74 g/mol. Its IUPAC name is (4E,5E)-1-methyl-4,5-bis(prop-2-enylidene)cyclohepta-2,6-diene-1-carbonyl chloride.

Molecular Properties

Compound Name(4E,5E)-1-methyl-4,5-bis(prop-2-enylidene)cyclohepta-2,6-diene-1-carbonyl chloride
PubChem CID134445725
Molecular FormulaC15H15ClO
Molecular Weight246.74 g/mol
Exact Mass246.08
IUPAC Name(4E,5E)-1-methyl-4,5-bis(prop-2-enylidene)cyclohepta-2,6-diene-1-carbonyl chloride
SMILESC=C/C=C1\C=CC(C)(C(=O)Cl)C=C\C1=C/C=C
InChIInChI=1S/C15H15ClO/c1-4-6-12-8-10-15(3,14(16)17)11-9-13(12)7-5-2/h4-11H,1-2H2,3H3/b12-6+,13-7+
InChIKeyAPILUQAAQZZBMP-PWHKKFIBSA-N
XLogP4.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,5E)-1-methyl-4,5-bis(prop-2-enylidene)cyclohepta-2,6-diene-1-carbonyl chloride?
The IUPAC name of (4E,5E)-1-methyl-4,5-bis(prop-2-enylidene)cyclohepta-2,6-diene-1-carbonyl chloride (CID 134445725) is (4E,5E)-1-methyl-4,5-bis(prop-2-enylidene)cyclohepta-2,6-diene-1-carbonyl chloride.
What is the SMILES notation for (4E,5E)-1-methyl-4,5-bis(prop-2-enylidene)cyclohepta-2,6-diene-1-carbonyl chloride?
The canonical SMILES for (4E,5E)-1-methyl-4,5-bis(prop-2-enylidene)cyclohepta-2,6-diene-1-carbonyl chloride is C=C/C=C1\C=CC(C)(C(=O)Cl)C=C\C1=C/C=C.
What is the InChIKey of (4E,5E)-1-methyl-4,5-bis(prop-2-enylidene)cyclohepta-2,6-diene-1-carbonyl chloride?
The InChIKey is APILUQAAQZZBMP-PWHKKFIBSA-N. The full InChI is InChI=1S/C15H15ClO/c1-4-6-12-8-10-15(3,14(16)17)11-9-13(12)7-5-2/h4-11H,1-2H2,3H3/b12-6+,13-7+.
What are the key properties of (4E,5E)-1-methyl-4,5-bis(prop-2-enylidene)cyclohepta-2,6-diene-1-carbonyl chloride?
(4E,5E)-1-methyl-4,5-bis(prop-2-enylidene)cyclohepta-2,6-diene-1-carbonyl chloride has a molecular weight of 246.74 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5E)-1-methyl-4,5-bis(prop-2-enylidene)cyclohepta-2,6-diene-1-carbonyl chloride is sourced from PubChem (CID 134445725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).