(E)-but-1-en-1-ol;2-methylbut-3-en-2-ol

C9H18O2 — CID 141182868

IUPAC(E)-but-1-en-1-ol;2-methylbut-3-en-2-ol
SMILESC=CC(C)(C)O.CC/C=C/O
InChIInChI=1S/C5H10O.C4H8O/c1-4-5(2,3)6;1-2-3-4-5/h4,6H,1H2,2-3H3;3-5H,2H2,1H3/b;4-3+
InChIKeyBMXCHPCOEBXANP-SCBDLNNBSA-N
MW158.24 g/mol
LogP2.41
Rot. Bonds2

About (E)-but-1-en-1-ol;2-methylbut-3-en-2-ol

(E)-but-1-en-1-ol;2-methylbut-3-en-2-ol (PubChem CID 141182868) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is (E)-but-1-en-1-ol;2-methylbut-3-en-2-ol.

Molecular Properties

Compound Name(E)-but-1-en-1-ol;2-methylbut-3-en-2-ol
PubChem CID141182868
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name(E)-but-1-en-1-ol;2-methylbut-3-en-2-ol
SMILESC=CC(C)(C)O.CC/C=C/O
InChIInChI=1S/C5H10O.C4H8O/c1-4-5(2,3)6;1-2-3-4-5/h4,6H,1H2,2-3H3;3-5H,2H2,1H3/b;4-3+
InChIKeyBMXCHPCOEBXANP-SCBDLNNBSA-N
XLogP2.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-1-en-1-ol;2-methylbut-3-en-2-ol?
The IUPAC name of (E)-but-1-en-1-ol;2-methylbut-3-en-2-ol (CID 141182868) is (E)-but-1-en-1-ol;2-methylbut-3-en-2-ol.
What is the SMILES notation for (E)-but-1-en-1-ol;2-methylbut-3-en-2-ol?
The canonical SMILES for (E)-but-1-en-1-ol;2-methylbut-3-en-2-ol is C=CC(C)(C)O.CC/C=C/O.
What is the InChIKey of (E)-but-1-en-1-ol;2-methylbut-3-en-2-ol?
The InChIKey is BMXCHPCOEBXANP-SCBDLNNBSA-N. The full InChI is InChI=1S/C5H10O.C4H8O/c1-4-5(2,3)6;1-2-3-4-5/h4,6H,1H2,2-3H3;3-5H,2H2,1H3/b;4-3+.
What are the key properties of (E)-but-1-en-1-ol;2-methylbut-3-en-2-ol?
(E)-but-1-en-1-ol;2-methylbut-3-en-2-ol has a molecular weight of 158.24 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-1-en-1-ol;2-methylbut-3-en-2-ol is sourced from PubChem (CID 141182868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).