(E)-3-chloro-1-(2-methylpropoxy)but-2-ene

C8H15ClO — CID 169180662

IUPAC(E)-3-chloro-1-(2-methylpropoxy)but-2-ene
SMILESC/C(Cl)=C\COCC(C)C
InChIInChI=1S/C8H15ClO/c1-7(2)6-10-5-4-8(3)9/h4,7H,5-6H2,1-3H3/b8-4+
InChIKeyFYHCSQTUCZZIFR-XBXARRHUSA-N
MW162.66 g/mol
LogP2.80
Rot. Bonds4

About (E)-3-chloro-1-(2-methylpropoxy)but-2-ene

(E)-3-chloro-1-(2-methylpropoxy)but-2-ene (PubChem CID 169180662) has the molecular formula C8H15ClO and a molecular weight of 162.66 g/mol. Its IUPAC name is (E)-3-chloro-1-(2-methylpropoxy)but-2-ene.

Molecular Properties

Compound Name(E)-3-chloro-1-(2-methylpropoxy)but-2-ene
PubChem CID169180662
Molecular FormulaC8H15ClO
Molecular Weight162.66 g/mol
Exact Mass162.08
IUPAC Name(E)-3-chloro-1-(2-methylpropoxy)but-2-ene
SMILESC/C(Cl)=C\COCC(C)C
InChIInChI=1S/C8H15ClO/c1-7(2)6-10-5-4-8(3)9/h4,7H,5-6H2,1-3H3/b8-4+
InChIKeyFYHCSQTUCZZIFR-XBXARRHUSA-N
XLogP2.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.66
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-1-(2-methylpropoxy)but-2-ene?
The IUPAC name of (E)-3-chloro-1-(2-methylpropoxy)but-2-ene (CID 169180662) is (E)-3-chloro-1-(2-methylpropoxy)but-2-ene.
What is the SMILES notation for (E)-3-chloro-1-(2-methylpropoxy)but-2-ene?
The canonical SMILES for (E)-3-chloro-1-(2-methylpropoxy)but-2-ene is C/C(Cl)=C\COCC(C)C.
What is the InChIKey of (E)-3-chloro-1-(2-methylpropoxy)but-2-ene?
The InChIKey is FYHCSQTUCZZIFR-XBXARRHUSA-N. The full InChI is InChI=1S/C8H15ClO/c1-7(2)6-10-5-4-8(3)9/h4,7H,5-6H2,1-3H3/b8-4+.
What are the key properties of (E)-3-chloro-1-(2-methylpropoxy)but-2-ene?
(E)-3-chloro-1-(2-methylpropoxy)but-2-ene has a molecular weight of 162.66 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-1-(2-methylpropoxy)but-2-ene is sourced from PubChem (CID 169180662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).