2-(3-methylbuta-1,3-dienyl)oxirane

C7H10O — CID 172817601

IUPAC2-(3-methylbuta-1,3-dienyl)oxirane
SMILESC=C(C)C=CC1CO1
InChIInChI=1S/C7H10O/c1-6(2)3-4-7-5-8-7/h3-4,7H,1,5H2,2H3
InChIKeyTTZNODLREVBTBB-UHFFFAOYSA-N
MW110.16 g/mol
LogP1.52
Rot. Bonds2

About 2-(3-methylbuta-1,3-dienyl)oxirane

2-(3-methylbuta-1,3-dienyl)oxirane (PubChem CID 172817601) has the molecular formula C7H10O and a molecular weight of 110.16 g/mol. Its IUPAC name is 2-(3-methylbuta-1,3-dienyl)oxirane.

Molecular Properties

Compound Name2-(3-methylbuta-1,3-dienyl)oxirane
PubChem CID172817601
Molecular FormulaC7H10O
Molecular Weight110.16 g/mol
Exact Mass110.07
IUPAC Name2-(3-methylbuta-1,3-dienyl)oxirane
SMILESC=C(C)C=CC1CO1
InChIInChI=1S/C7H10O/c1-6(2)3-4-7-5-8-7/h3-4,7H,1,5H2,2H3
InChIKeyTTZNODLREVBTBB-UHFFFAOYSA-N
XLogP1.52
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

tert-butyl (E)-3-(oxiran-2-yl)prop-2-enoate
CID 154704227
cis-(1R,2S)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-ol
CID 101161499
6-methyl-4-(3-methylbuta-1,3-dienyl)-1,3-dioxonan-2-one
CID 139816838
2-buta-1,3-dienyloxirane
CID 54285331
(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebut-3-en-1-ol
CID 131235695
2,9-dimethyl-5,6-dimethylidenedeca-1,3,7,9-tetraene
CID 123828527
ethane;(3E)-2-methylpenta-1,3-diene
CID 143682849
ethane;(3Z)-2-methylpenta-1,3-diene
CID 142023424
(3Z)-2,5-dimethylhexa-1,3,5-triene;ethane;propane
CID 144971150
2-(1,4-dioxan-2-yl)ethenol
CID 70486105
2-prop-1-en-2-yl-1,4-dioxane
CID 178036695
ethane;(2E,4Z)-2,3,6-trimethylhepta-2,4,6-trien-1-amine
CID 145230343

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbuta-1,3-dienyl)oxirane?
The IUPAC name of 2-(3-methylbuta-1,3-dienyl)oxirane (CID 172817601) is 2-(3-methylbuta-1,3-dienyl)oxirane.
What is the SMILES notation for 2-(3-methylbuta-1,3-dienyl)oxirane?
The canonical SMILES for 2-(3-methylbuta-1,3-dienyl)oxirane is C=C(C)C=CC1CO1.
What is the InChIKey of 2-(3-methylbuta-1,3-dienyl)oxirane?
The InChIKey is TTZNODLREVBTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O/c1-6(2)3-4-7-5-8-7/h3-4,7H,1,5H2,2H3.
What are the key properties of 2-(3-methylbuta-1,3-dienyl)oxirane?
2-(3-methylbuta-1,3-dienyl)oxirane has a molecular weight of 110.16 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbuta-1,3-dienyl)oxirane is sourced from PubChem (CID 172817601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).