2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane

C10H16O — CID 6538431

IUPAC2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane
SMILESC=C/C(C)=C/CC1OC1(C)C
InChIInChI=1S/C10H16O/c1-5-8(2)6-7-9-10(3,4)11-9/h5-6,9H,1,7H2,2-4H3/b8-6+
InChIKeyLIMXJCIGROLRED-SOFGYWHQSA-N
MW152.24 g/mol
LogP2.69
Rot. Bonds3

About 2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane

2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane (PubChem CID 6538431) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane.

Molecular Properties

Compound Name2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane
PubChem CID6538431
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane
SMILESC=C/C(C)=C/CC1OC1(C)C
InChIInChI=1S/C10H16O/c1-5-8(2)6-7-9-10(3,4)11-9/h5-6,9H,1,7H2,2-4H3/b8-6+
InChIKeyLIMXJCIGROLRED-SOFGYWHQSA-N
XLogP2.69
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.69
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

2,2-Dimethyl-3-(3-methylpenta-2,4-dienyl)oxirane
CID 94648
beta-Ocimene epoxide, (Z)-
CID 14701631
E-Ocimene oxide
CID 6429141
Epoxycimene
CID 11228905
2,6-Dimethyl-2,3R-epoxyocta-5E,7-diene
CID 14701630
(3S)-2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane
CID 10898884
3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2,2-dimethyloxirane
CID 121232663
3-[(3E,5E,7E)-3,7-dimethylnona-3,5,7-trienyl]-2,2-dimethyloxirane
CID 88645960
(E)-beta-10,11-Dihydro-10,11-epoxyfarnesene
CID 6429137
3-[(3E,6E)-3,7-dimethylnona-3,6,8-trienyl]-2,2-dimethyloxirane
CID 10104898
2,6-Dimethylphenylene oxide
CID 87133361
3-Vinyltoluene oxide
CID 129717860

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane?
The IUPAC name of 2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane (CID 6538431) is 2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane.
What is the SMILES notation for 2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane?
The canonical SMILES for 2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane is C=C/C(C)=C/CC1OC1(C)C.
What is the InChIKey of 2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane?
The InChIKey is LIMXJCIGROLRED-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H16O/c1-5-8(2)6-7-9-10(3,4)11-9/h5-6,9H,1,7H2,2-4H3/b8-6+.
What are the key properties of 2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane?
2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane has a molecular weight of 152.24 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane is sourced from PubChem (CID 6538431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).