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

C8H14O2 — CID 14565784

IUPAC(1S,2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]but-3-en-1-ol
SMILESC=C[C@H](C)[C@H](O)[C@@]1(C)CO1
InChIInChI=1S/C8H14O2/c1-4-6(2)7(9)8(3)5-10-8/h4,6-7,9H,1,5H2,2-3H3/t6-,7-,8+/m0/s1
InChIKeyMFBNDRWSSVJXSM-BIIVOSGPSA-N
MW142.20 g/mol
LogP0.96
Rot. Bonds3

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

(1S,2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]but-3-en-1-ol (PubChem CID 14565784) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (1S,2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]but-3-en-1-ol
PubChem CID14565784
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(1S,2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]but-3-en-1-ol
SMILESC=C[C@H](C)[C@H](O)[C@@]1(C)CO1
InChIInChI=1S/C8H14O2/c1-4-6(2)7(9)8(3)5-10-8/h4,6-7,9H,1,5H2,2-3H3/t6-,7-,8+/m0/s1
InChIKeyMFBNDRWSSVJXSM-BIIVOSGPSA-N
XLogP0.96
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 50.96
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 (1S,2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]but-3-en-1-ol?
The IUPAC name of (1S,2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]but-3-en-1-ol (CID 14565784) is (1S,2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]but-3-en-1-ol.
What is the SMILES notation for (1S,2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]but-3-en-1-ol?
The canonical SMILES for (1S,2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]but-3-en-1-ol is C=C[C@H](C)[C@H](O)[C@@]1(C)CO1.
What is the InChIKey of (1S,2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]but-3-en-1-ol?
The InChIKey is MFBNDRWSSVJXSM-BIIVOSGPSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-6(2)7(9)8(3)5-10-8/h4,6-7,9H,1,5H2,2-3H3/t6-,7-,8+/m0/s1.
What are the key properties of (1S,2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]but-3-en-1-ol?
(1S,2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]but-3-en-1-ol has a molecular weight of 142.20 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]but-3-en-1-ol is sourced from PubChem (CID 14565784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).