(1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]prop-2-en-1-ol

C7H12O2 — CID 10630502

IUPAC(1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]prop-2-en-1-ol
SMILESC=C[C@H](O)[C@@H]1OC1(C)C
InChIInChI=1S/C7H12O2/c1-4-5(8)6-7(2,3)9-6/h4-6,8H,1H2,2-3H3/t5-,6-/m0/s1
InChIKeyWHFKRMYBJNFGQE-WDSKDSINSA-N
MW128.17 g/mol
LogP0.71
Rot. Bonds2

About (1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]prop-2-en-1-ol

(1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]prop-2-en-1-ol (PubChem CID 10630502) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]prop-2-en-1-ol
PubChem CID10630502
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]prop-2-en-1-ol
SMILESC=C[C@H](O)[C@@H]1OC1(C)C
InChIInChI=1S/C7H12O2/c1-4-5(8)6-7(2,3)9-6/h4-6,8H,1H2,2-3H3/t5-,6-/m0/s1
InChIKeyWHFKRMYBJNFGQE-WDSKDSINSA-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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Related Compounds

1-(Oxiran-2-yl)prop-2-en-1-ol
CID 5324169
(1R)-1-[(2S)-Oxiran-2-yl]prop-2-en-1-ol
CID 11137105
(1S)-1-[(2R)-Oxiran-2-yl]prop-2-en-1-ol
CID 11768505
Allyl glycidol
CID 129703128
(1R)-2-methyl-1-[(2S)-2-methyloxiran-2-yl]prop-2-en-1-ol
CID 11768585
(3S,4R)-3-methylhex-1-ene-3,4-diol
CID 44516069
[(2S)-2-prop-2-enyloxiran-2-yl]methanol
CID 131063625
1-(3,3-Dimethyloxiran-2-yl)-2-methylidenebut-3-en-1-ol
CID 134993047
(1S)-1-[(2R)-2-methyloxiran-2-yl]but-3-en-1-ol
CID 138977530
[(2S,3S)-3-but-3-en-2-yloxiran-2-yl]methanol
CID 5324179
(1S,2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]but-3-en-1-ol
CID 14565784
(1S,2R)-2-methyl-1-[(2S)-oxiran-2-yl]but-3-en-1-ol
CID 15939151

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]prop-2-en-1-ol?
The IUPAC name of (1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]prop-2-en-1-ol (CID 10630502) is (1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]prop-2-en-1-ol.
What is the SMILES notation for (1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]prop-2-en-1-ol?
The canonical SMILES for (1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]prop-2-en-1-ol is C=C[C@H](O)[C@@H]1OC1(C)C.
What is the InChIKey of (1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]prop-2-en-1-ol?
The InChIKey is WHFKRMYBJNFGQE-WDSKDSINSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-5(8)6-7(2,3)9-6/h4-6,8H,1H2,2-3H3/t5-,6-/m0/s1.
What are the key properties of (1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]prop-2-en-1-ol?
(1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]prop-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 (1S)-1-[(2S)-3,3-dimethyloxiran-2-yl]prop-2-en-1-ol is sourced from PubChem (CID 10630502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).