2-[[(2E)-4-methylpenta-2,4-dien-2-yl]oxymethyl]oxirane

C9H14O2 — CID 122500456

IUPAC2-[[(2E)-4-methylpenta-2,4-dien-2-yl]oxymethyl]oxirane
SMILESC=C(C)/C=C(\C)OCC1CO1
InChIInChI=1S/C9H14O2/c1-7(2)4-8(3)10-5-9-6-11-9/h4,9H,1,5-6H2,2-3H3/b8-4+
InChIKeyWFYUZFQQSJDUFD-XBXARRHUSA-N
MW154.21 g/mol
LogP1.88
Rot. Bonds4

About 2-[[(2E)-4-methylpenta-2,4-dien-2-yl]oxymethyl]oxirane

2-[[(2E)-4-methylpenta-2,4-dien-2-yl]oxymethyl]oxirane (PubChem CID 122500456) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 2-[[(2E)-4-methylpenta-2,4-dien-2-yl]oxymethyl]oxirane.

Molecular Properties

Compound Name2-[[(2E)-4-methylpenta-2,4-dien-2-yl]oxymethyl]oxirane
PubChem CID122500456
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name2-[[(2E)-4-methylpenta-2,4-dien-2-yl]oxymethyl]oxirane
SMILESC=C(C)/C=C(\C)OCC1CO1
InChIInChI=1S/C9H14O2/c1-7(2)4-8(3)10-5-9-6-11-9/h4,9H,1,5-6H2,2-3H3/b8-4+
InChIKeyWFYUZFQQSJDUFD-XBXARRHUSA-N
XLogP1.88
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(oxiran-2-ylmethoxy)but-2-enoate
CID 12787162
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
2-methylprop-1-ene;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 87296159
oxiran-2-ylmethyl 4-chloro-2-methylpenta-2,4-dienoate
CID 174397183
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920
ethane;2-[[(2E,4Z)-hepta-2,4-dien-2-yl]oxymethyl]oxirane
CID 144930915
3-methylbut-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 158470137
2-(3,3-dimethylbut-1-en-2-yloxymethyl)oxirane
CID 157093919
oxiran-2-ylmethyl 2-methylprop-2-enoate;oxosilane
CID 174970981
oxiran-2-ylmethyl 2-methylpent-2-enoate
CID 57029570
oxiran-2-ylmethyl 2-methylidene-4-oxopentanoate
CID 135332305

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-4-methylpenta-2,4-dien-2-yl]oxymethyl]oxirane?
The IUPAC name of 2-[[(2E)-4-methylpenta-2,4-dien-2-yl]oxymethyl]oxirane (CID 122500456) is 2-[[(2E)-4-methylpenta-2,4-dien-2-yl]oxymethyl]oxirane.
What is the SMILES notation for 2-[[(2E)-4-methylpenta-2,4-dien-2-yl]oxymethyl]oxirane?
The canonical SMILES for 2-[[(2E)-4-methylpenta-2,4-dien-2-yl]oxymethyl]oxirane is C=C(C)/C=C(\C)OCC1CO1.
What is the InChIKey of 2-[[(2E)-4-methylpenta-2,4-dien-2-yl]oxymethyl]oxirane?
The InChIKey is WFYUZFQQSJDUFD-XBXARRHUSA-N. The full InChI is InChI=1S/C9H14O2/c1-7(2)4-8(3)10-5-9-6-11-9/h4,9H,1,5-6H2,2-3H3/b8-4+.
What are the key properties of 2-[[(2E)-4-methylpenta-2,4-dien-2-yl]oxymethyl]oxirane?
2-[[(2E)-4-methylpenta-2,4-dien-2-yl]oxymethyl]oxirane has a molecular weight of 154.21 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E)-4-methylpenta-2,4-dien-2-yl]oxymethyl]oxirane is sourced from PubChem (CID 122500456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).