3,7-dimethyloct-6-enoyl chloride

C10H17ClO — CID 12739617

IUPAC3,7-dimethyloct-6-enoyl chloride
SMILESCC(C)=CCCC(C)CC(=O)Cl
InChIInChI=1S/C10H17ClO/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3
InChIKeyNOXCOFIBMWWGPQ-UHFFFAOYSA-N
MW188.70 g/mol
LogP3.52
Rot. Bonds5

About 3,7-dimethyloct-6-enoyl chloride

3,7-dimethyloct-6-enoyl chloride (PubChem CID 12739617) has the molecular formula C10H17ClO and a molecular weight of 188.70 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enoyl chloride.

Molecular Properties

Compound Name3,7-dimethyloct-6-enoyl chloride
PubChem CID12739617
Molecular FormulaC10H17ClO
Molecular Weight188.70 g/mol
Exact Mass188.10
IUPAC Name3,7-dimethyloct-6-enoyl chloride
SMILESCC(C)=CCCC(C)CC(=O)Cl
InChIInChI=1S/C10H17ClO/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3
InChIKeyNOXCOFIBMWWGPQ-UHFFFAOYSA-N
XLogP3.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.70
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enoyl chloride?
The IUPAC name of 3,7-dimethyloct-6-enoyl chloride (CID 12739617) is 3,7-dimethyloct-6-enoyl chloride.
What is the SMILES notation for 3,7-dimethyloct-6-enoyl chloride?
The canonical SMILES for 3,7-dimethyloct-6-enoyl chloride is CC(C)=CCCC(C)CC(=O)Cl.
What is the InChIKey of 3,7-dimethyloct-6-enoyl chloride?
The InChIKey is NOXCOFIBMWWGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClO/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3.
What are the key properties of 3,7-dimethyloct-6-enoyl chloride?
3,7-dimethyloct-6-enoyl chloride has a molecular weight of 188.70 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enoyl chloride is sourced from PubChem (CID 12739617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).