(Z,1R)-1-[(2R)-3-methyloxiran-2-yl]but-2-en-1-ol

C7H12O2 — CID 135056454

IUPAC(Z,1R)-1-[(2R)-3-methyloxiran-2-yl]but-2-en-1-ol
SMILESC/C=C\[C@@H](O)[C@H]1OC1C
InChIInChI=1S/C7H12O2/c1-3-4-6(8)7-5(2)9-7/h3-8H,1-2H3/b4-3-/t5?,6-,7+/m1/s1
InChIKeyTUHOOFWPIDCRRA-UYUPIUNESA-N
MW128.17 g/mol
LogP0.71
Rot. Bonds2

About (Z,1R)-1-[(2R)-3-methyloxiran-2-yl]but-2-en-1-ol

(Z,1R)-1-[(2R)-3-methyloxiran-2-yl]but-2-en-1-ol (PubChem CID 135056454) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (Z,1R)-1-[(2R)-3-methyloxiran-2-yl]but-2-en-1-ol.

Molecular Properties

Compound Name(Z,1R)-1-[(2R)-3-methyloxiran-2-yl]but-2-en-1-ol
PubChem CID135056454
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(Z,1R)-1-[(2R)-3-methyloxiran-2-yl]but-2-en-1-ol
SMILESC/C=C\[C@@H](O)[C@H]1OC1C
InChIInChI=1S/C7H12O2/c1-3-4-6(8)7-5(2)9-7/h3-8H,1-2H3/b4-3-/t5?,6-,7+/m1/s1
InChIKeyTUHOOFWPIDCRRA-UYUPIUNESA-N
XLogP0.71
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,1R)-1-[(2R)-3-methyloxiran-2-yl]but-2-en-1-ol?
The IUPAC name of (Z,1R)-1-[(2R)-3-methyloxiran-2-yl]but-2-en-1-ol (CID 135056454) is (Z,1R)-1-[(2R)-3-methyloxiran-2-yl]but-2-en-1-ol.
What is the SMILES notation for (Z,1R)-1-[(2R)-3-methyloxiran-2-yl]but-2-en-1-ol?
The canonical SMILES for (Z,1R)-1-[(2R)-3-methyloxiran-2-yl]but-2-en-1-ol is C/C=C\[C@@H](O)[C@H]1OC1C.
What is the InChIKey of (Z,1R)-1-[(2R)-3-methyloxiran-2-yl]but-2-en-1-ol?
The InChIKey is TUHOOFWPIDCRRA-UYUPIUNESA-N. The full InChI is InChI=1S/C7H12O2/c1-3-4-6(8)7-5(2)9-7/h3-8H,1-2H3/b4-3-/t5?,6-,7+/m1/s1.
What are the key properties of (Z,1R)-1-[(2R)-3-methyloxiran-2-yl]but-2-en-1-ol?
(Z,1R)-1-[(2R)-3-methyloxiran-2-yl]but-2-en-1-ol has a molecular weight of 128.17 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1R)-1-[(2R)-3-methyloxiran-2-yl]but-2-en-1-ol is sourced from PubChem (CID 135056454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).