(3E)-5-chloro-3-methylpenta-1,3-diene

C6H9Cl — CID 642196

IUPAC(3E)-5-chloro-3-methylpenta-1,3-diene
SMILESC=C/C(C)=C/CCl
InChIInChI=1S/C6H9Cl/c1-3-6(2)4-5-7/h3-4H,1,5H2,2H3/b6-4+
InChIKeyCLGCPMMRVHTFFT-GQCTYLIASA-N
MW116.59 g/mol
LogP2.36
Rot. Bonds2

About (3E)-5-chloro-3-methylpenta-1,3-diene

(3E)-5-chloro-3-methylpenta-1,3-diene (PubChem CID 642196) has the molecular formula C6H9Cl and a molecular weight of 116.59 g/mol. Its IUPAC name is (3E)-5-chloro-3-methylpenta-1,3-diene.

Molecular Properties

Compound Name(3E)-5-chloro-3-methylpenta-1,3-diene
PubChem CID642196
Molecular FormulaC6H9Cl
Molecular Weight116.59 g/mol
Exact Mass116.04
IUPAC Name(3E)-5-chloro-3-methylpenta-1,3-diene
SMILESC=C/C(C)=C/CCl
InChIInChI=1S/C6H9Cl/c1-3-6(2)4-5-7/h3-4H,1,5H2,2H3/b6-4+
InChIKeyCLGCPMMRVHTFFT-GQCTYLIASA-N
XLogP2.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.59
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-chloro-3-methylpenta-1,3-diene?
The IUPAC name of (3E)-5-chloro-3-methylpenta-1,3-diene (CID 642196) is (3E)-5-chloro-3-methylpenta-1,3-diene.
What is the SMILES notation for (3E)-5-chloro-3-methylpenta-1,3-diene?
The canonical SMILES for (3E)-5-chloro-3-methylpenta-1,3-diene is C=C/C(C)=C/CCl.
What is the InChIKey of (3E)-5-chloro-3-methylpenta-1,3-diene?
The InChIKey is CLGCPMMRVHTFFT-GQCTYLIASA-N. The full InChI is InChI=1S/C6H9Cl/c1-3-6(2)4-5-7/h3-4H,1,5H2,2H3/b6-4+.
What are the key properties of (3E)-5-chloro-3-methylpenta-1,3-diene?
(3E)-5-chloro-3-methylpenta-1,3-diene has a molecular weight of 116.59 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-3-methylpenta-1,3-diene is sourced from PubChem (CID 642196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).