5-methyl-3-(2-methylpropyl)hexanoyl chloride

C11H21ClO — CID 119094600

IUPAC5-methyl-3-(2-methylpropyl)hexanoyl chloride
SMILESCC(C)CC(CC(=O)Cl)CC(C)C
InChIInChI=1S/C11H21ClO/c1-8(2)5-10(6-9(3)4)7-11(12)13/h8-10H,5-7H2,1-4H3
InChIKeyPKNSWRUALZYKEZ-UHFFFAOYSA-N
MW204.74 g/mol
LogP3.85
Rot. Bonds6

About 5-methyl-3-(2-methylpropyl)hexanoyl chloride

5-methyl-3-(2-methylpropyl)hexanoyl chloride (PubChem CID 119094600) has the molecular formula C11H21ClO and a molecular weight of 204.74 g/mol. Its IUPAC name is 5-methyl-3-(2-methylpropyl)hexanoyl chloride.

Molecular Properties

Compound Name5-methyl-3-(2-methylpropyl)hexanoyl chloride
PubChem CID119094600
Molecular FormulaC11H21ClO
Molecular Weight204.74 g/mol
Exact Mass204.13
IUPAC Name5-methyl-3-(2-methylpropyl)hexanoyl chloride
SMILESCC(C)CC(CC(=O)Cl)CC(C)C
InChIInChI=1S/C11H21ClO/c1-8(2)5-10(6-9(3)4)7-11(12)13/h8-10H,5-7H2,1-4H3
InChIKeyPKNSWRUALZYKEZ-UHFFFAOYSA-N
XLogP3.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.74
LogP ≤ 53.85
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 5-methyl-3-(2-methylpropyl)hexanoyl chloride?
The IUPAC name of 5-methyl-3-(2-methylpropyl)hexanoyl chloride (CID 119094600) is 5-methyl-3-(2-methylpropyl)hexanoyl chloride.
What is the SMILES notation for 5-methyl-3-(2-methylpropyl)hexanoyl chloride?
The canonical SMILES for 5-methyl-3-(2-methylpropyl)hexanoyl chloride is CC(C)CC(CC(=O)Cl)CC(C)C.
What is the InChIKey of 5-methyl-3-(2-methylpropyl)hexanoyl chloride?
The InChIKey is PKNSWRUALZYKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClO/c1-8(2)5-10(6-9(3)4)7-11(12)13/h8-10H,5-7H2,1-4H3.
What are the key properties of 5-methyl-3-(2-methylpropyl)hexanoyl chloride?
5-methyl-3-(2-methylpropyl)hexanoyl chloride has a molecular weight of 204.74 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-methylpropyl)hexanoyl chloride is sourced from PubChem (CID 119094600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).