(E)-4-chloro-3-methylbut-1-en-1-ol

C5H9ClO — CID 141026739

IUPAC(E)-4-chloro-3-methylbut-1-en-1-ol
SMILESCC(/C=C/O)CCl
InChIInChI=1S/C5H9ClO/c1-5(4-6)2-3-7/h2-3,5,7H,4H2,1H3/b3-2+
InChIKeyMLGIATXTURTNQN-NSCUHMNNSA-N
MW120.58 g/mol
LogP1.93
Rot. Bonds2

About (E)-4-chloro-3-methylbut-1-en-1-ol

(E)-4-chloro-3-methylbut-1-en-1-ol (PubChem CID 141026739) has the molecular formula C5H9ClO and a molecular weight of 120.58 g/mol. Its IUPAC name is (E)-4-chloro-3-methylbut-1-en-1-ol.

Molecular Properties

Compound Name(E)-4-chloro-3-methylbut-1-en-1-ol
PubChem CID141026739
Molecular FormulaC5H9ClO
Molecular Weight120.58 g/mol
Exact Mass120.03
IUPAC Name(E)-4-chloro-3-methylbut-1-en-1-ol
SMILESCC(/C=C/O)CCl
InChIInChI=1S/C5H9ClO/c1-5(4-6)2-3-7/h2-3,5,7H,4H2,1H3/b3-2+
InChIKeyMLGIATXTURTNQN-NSCUHMNNSA-N
XLogP1.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.58
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-3-methylbut-1-en-1-ol?
The IUPAC name of (E)-4-chloro-3-methylbut-1-en-1-ol (CID 141026739) is (E)-4-chloro-3-methylbut-1-en-1-ol.
What is the SMILES notation for (E)-4-chloro-3-methylbut-1-en-1-ol?
The canonical SMILES for (E)-4-chloro-3-methylbut-1-en-1-ol is CC(/C=C/O)CCl.
What is the InChIKey of (E)-4-chloro-3-methylbut-1-en-1-ol?
The InChIKey is MLGIATXTURTNQN-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H9ClO/c1-5(4-6)2-3-7/h2-3,5,7H,4H2,1H3/b3-2+.
What are the key properties of (E)-4-chloro-3-methylbut-1-en-1-ol?
(E)-4-chloro-3-methylbut-1-en-1-ol has a molecular weight of 120.58 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-3-methylbut-1-en-1-ol is sourced from PubChem (CID 141026739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).