1-(3,3-dimethyloxiran-2-yl)-2-methylidenebut-3-en-1-ol

C9H14O2 — CID 134993047

IUPAC1-(3,3-dimethyloxiran-2-yl)-2-methylidenebut-3-en-1-ol
SMILESC=CC(=C)C(O)C1OC1(C)C
InChIInChI=1S/C9H14O2/c1-5-6(2)7(10)8-9(3,4)11-8/h5,7-8,10H,1-2H2,3-4H3
InChIKeyBUJOFRIAGUWPFC-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.27
Rot. Bonds3

About 1-(3,3-dimethyloxiran-2-yl)-2-methylidenebut-3-en-1-ol

1-(3,3-dimethyloxiran-2-yl)-2-methylidenebut-3-en-1-ol (PubChem CID 134993047) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-(3,3-dimethyloxiran-2-yl)-2-methylidenebut-3-en-1-ol.

Molecular Properties

Compound Name1-(3,3-dimethyloxiran-2-yl)-2-methylidenebut-3-en-1-ol
PubChem CID134993047
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1-(3,3-dimethyloxiran-2-yl)-2-methylidenebut-3-en-1-ol
SMILESC=CC(=C)C(O)C1OC1(C)C
InChIInChI=1S/C9H14O2/c1-5-6(2)7(10)8-9(3,4)11-8/h5,7-8,10H,1-2H2,3-4H3
InChIKeyBUJOFRIAGUWPFC-UHFFFAOYSA-N
XLogP1.27
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2Z)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-ol
CID 162871131
(1S,2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-ol
CID 162871132
2,3-Epoxy-2,6-dimethyl-5,7-octadien-4-ol
CID 163184537
(1R)-2-methyl-1-[(2S)-2-methyloxiran-2-yl]prop-2-en-1-ol
CID 11768585
[(2S,3S)-3-but-3-enyl-3-methyloxiran-2-yl]methanol
CID 16752800
(1S)-1-[(2R)-2-methyloxiran-2-yl]but-3-en-1-ol
CID 138977530
2-(3,3-Dimethyloxiran-2-yl)pent-4-en-2-ol
CID 170847998
(1S,2S)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]but-3-en-1-ol
CID 14565784
(E)-1-(3,3-dimethyloxiran-2-yl)but-2-en-1-ol
CID 13663477
1-(3,3-Dimethyloxiran-2-yl)-2-methylprop-2-en-1-ol
CID 14006250
1-(3,3-Dimethyloxiran-2-yl)but-2-en-1-ol
CID 54172340
1-(2-Methyloxiran-2-yl)but-3-en-1-ol
CID 56996643

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyloxiran-2-yl)-2-methylidenebut-3-en-1-ol?
The IUPAC name of 1-(3,3-dimethyloxiran-2-yl)-2-methylidenebut-3-en-1-ol (CID 134993047) is 1-(3,3-dimethyloxiran-2-yl)-2-methylidenebut-3-en-1-ol.
What is the SMILES notation for 1-(3,3-dimethyloxiran-2-yl)-2-methylidenebut-3-en-1-ol?
The canonical SMILES for 1-(3,3-dimethyloxiran-2-yl)-2-methylidenebut-3-en-1-ol is C=CC(=C)C(O)C1OC1(C)C.
What is the InChIKey of 1-(3,3-dimethyloxiran-2-yl)-2-methylidenebut-3-en-1-ol?
The InChIKey is BUJOFRIAGUWPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-5-6(2)7(10)8-9(3,4)11-8/h5,7-8,10H,1-2H2,3-4H3.
What are the key properties of 1-(3,3-dimethyloxiran-2-yl)-2-methylidenebut-3-en-1-ol?
1-(3,3-dimethyloxiran-2-yl)-2-methylidenebut-3-en-1-ol has a molecular weight of 154.21 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyloxiran-2-yl)-2-methylidenebut-3-en-1-ol is sourced from PubChem (CID 134993047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).