(3S)-3-methylpent-4-enoyl chloride

C6H9ClO — CID 134964174

IUPAC(3S)-3-methylpent-4-enoyl chloride
SMILESC=C[C@@H](C)CC(=O)Cl
InChIInChI=1S/C6H9ClO/c1-3-5(2)4-6(7)8/h3,5H,1,4H2,2H3/t5-/m1/s1
InChIKeyNOEKQCUWEJQSOE-RXMQYKEDSA-N
MW132.59 g/mol
LogP1.96
Rot. Bonds3

About (3S)-3-methylpent-4-enoyl chloride

(3S)-3-methylpent-4-enoyl chloride (PubChem CID 134964174) has the molecular formula C6H9ClO and a molecular weight of 132.59 g/mol. Its IUPAC name is (3S)-3-methylpent-4-enoyl chloride.

Molecular Properties

Compound Name(3S)-3-methylpent-4-enoyl chloride
PubChem CID134964174
Molecular FormulaC6H9ClO
Molecular Weight132.59 g/mol
Exact Mass132.03
IUPAC Name(3S)-3-methylpent-4-enoyl chloride
SMILESC=C[C@@H](C)CC(=O)Cl
InChIInChI=1S/C6H9ClO/c1-3-5(2)4-6(7)8/h3,5H,1,4H2,2H3/t5-/m1/s1
InChIKeyNOEKQCUWEJQSOE-RXMQYKEDSA-N
XLogP1.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.59
LogP ≤ 51.96
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 (3S)-3-methylpent-4-enoyl chloride?
The IUPAC name of (3S)-3-methylpent-4-enoyl chloride (CID 134964174) is (3S)-3-methylpent-4-enoyl chloride.
What is the SMILES notation for (3S)-3-methylpent-4-enoyl chloride?
The canonical SMILES for (3S)-3-methylpent-4-enoyl chloride is C=C[C@@H](C)CC(=O)Cl.
What is the InChIKey of (3S)-3-methylpent-4-enoyl chloride?
The InChIKey is NOEKQCUWEJQSOE-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H9ClO/c1-3-5(2)4-6(7)8/h3,5H,1,4H2,2H3/t5-/m1/s1.
What are the key properties of (3S)-3-methylpent-4-enoyl chloride?
(3S)-3-methylpent-4-enoyl chloride has a molecular weight of 132.59 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methylpent-4-enoyl chloride is sourced from PubChem (CID 134964174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).