acetyl chloride;penta-1,3-diene

C7H11ClO — CID 175604931

IUPACacetyl chloride;penta-1,3-diene
SMILESC=CC=CC.CC(=O)Cl
InChIInChI=1S/C5H8.C2H3ClO/c1-3-5-4-2;1-2(3)4/h3-5H,1H2,2H3;1H3
InChIKeyTXCSZMWECWWCDJ-UHFFFAOYSA-N
MW146.62 g/mol
LogP2.52
Rot. Bonds1

About acetyl chloride;penta-1,3-diene

acetyl chloride;penta-1,3-diene (PubChem CID 175604931) has the molecular formula C7H11ClO and a molecular weight of 146.62 g/mol. Its IUPAC name is acetyl chloride;penta-1,3-diene.

Molecular Properties

Compound Nameacetyl chloride;penta-1,3-diene
PubChem CID175604931
Molecular FormulaC7H11ClO
Molecular Weight146.62 g/mol
Exact Mass146.05
IUPAC Nameacetyl chloride;penta-1,3-diene
SMILESC=CC=CC.CC(=O)Cl
InChIInChI=1S/C5H8.C2H3ClO/c1-3-5-4-2;1-2(3)4/h3-5H,1H2,2H3;1H3
InChIKeyTXCSZMWECWWCDJ-UHFFFAOYSA-N
XLogP2.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.62
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze acetyl chloride;penta-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylbut-2-ene;(3E)-penta-1,3-diene
CID 6441481
(3E)-penta-1,3-diene
CID 71777643
(3E)-penta-1,3-diene;hydrochloride
CID 87892930
(3E)-penta-1,3-diene;titanium(2+)
CID 22149558
dihydroxy(oxo)titanium;penta-1,3-diene
CID 88747571
carbanide;4-hydroxypent-3-en-2-one;(3E)-penta-1,3-diene;ruthenium(2+)
CID 159159319
(2E,4E)-hexa-2,4-dienoic acid;(3E)-penta-1,3-diene
CID 158184372
methylsilane;penta-1,3-diene
CID 157171521
penta-1,3-diene;zirconium(2+);dichloride
CID 172770091
acetaldehyde;ethane;ethene;(3Z)-penta-1,3-diene
CID 143978437
hexanedioic acid;penta-1,3-diene
CID 174652823
2-methylpenta-1,3-diene;penta-1,3-diene
CID 158114840

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;penta-1,3-diene?
The IUPAC name of acetyl chloride;penta-1,3-diene (CID 175604931) is acetyl chloride;penta-1,3-diene.
What is the SMILES notation for acetyl chloride;penta-1,3-diene?
The canonical SMILES for acetyl chloride;penta-1,3-diene is C=CC=CC.CC(=O)Cl.
What is the InChIKey of acetyl chloride;penta-1,3-diene?
The InChIKey is TXCSZMWECWWCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8.C2H3ClO/c1-3-5-4-2;1-2(3)4/h3-5H,1H2,2H3;1H3.
What are the key properties of acetyl chloride;penta-1,3-diene?
acetyl chloride;penta-1,3-diene has a molecular weight of 146.62 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;penta-1,3-diene is sourced from PubChem (CID 175604931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).