4-(2-chloroethyl)-4-methylhexa-1,2-dien-5-yne

C9H11Cl — CID 175235321

IUPAC4-(2-chloroethyl)-4-methylhexa-1,2-dien-5-yne
SMILESC#CC(C)(C=C=C)CCCl
InChIInChI=1S/C9H11Cl/c1-4-6-9(3,5-2)7-8-10/h2,6H,1,7-8H2,3H3
InChIKeyPPPJXJALAVRHOQ-UHFFFAOYSA-N
MW154.64 g/mol
LogP2.60
Rot. Bonds3

About 4-(2-chloroethyl)-4-methylhexa-1,2-dien-5-yne

4-(2-chloroethyl)-4-methylhexa-1,2-dien-5-yne (PubChem CID 175235321) has the molecular formula C9H11Cl and a molecular weight of 154.64 g/mol. Its IUPAC name is 4-(2-chloroethyl)-4-methylhexa-1,2-dien-5-yne.

Molecular Properties

Compound Name4-(2-chloroethyl)-4-methylhexa-1,2-dien-5-yne
PubChem CID175235321
Molecular FormulaC9H11Cl
Molecular Weight154.64 g/mol
Exact Mass154.05
IUPAC Name4-(2-chloroethyl)-4-methylhexa-1,2-dien-5-yne
SMILESC#CC(C)(C=C=C)CCCl
InChIInChI=1S/C9H11Cl/c1-4-6-9(3,5-2)7-8-10/h2,6H,1,7-8H2,3H3
InChIKeyPPPJXJALAVRHOQ-UHFFFAOYSA-N
XLogP2.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.64
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-4-methylhexa-1,2-dien-5-yne?
The IUPAC name of 4-(2-chloroethyl)-4-methylhexa-1,2-dien-5-yne (CID 175235321) is 4-(2-chloroethyl)-4-methylhexa-1,2-dien-5-yne.
What is the SMILES notation for 4-(2-chloroethyl)-4-methylhexa-1,2-dien-5-yne?
The canonical SMILES for 4-(2-chloroethyl)-4-methylhexa-1,2-dien-5-yne is C#CC(C)(C=C=C)CCCl.
What is the InChIKey of 4-(2-chloroethyl)-4-methylhexa-1,2-dien-5-yne?
The InChIKey is PPPJXJALAVRHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl/c1-4-6-9(3,5-2)7-8-10/h2,6H,1,7-8H2,3H3.
What are the key properties of 4-(2-chloroethyl)-4-methylhexa-1,2-dien-5-yne?
4-(2-chloroethyl)-4-methylhexa-1,2-dien-5-yne has a molecular weight of 154.64 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-4-methylhexa-1,2-dien-5-yne is sourced from PubChem (CID 175235321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).