(2S,3S)-2-methyl-3-[(1E)-4-methylpenta-1,3-dienyl]oxirane

C9H14O — CID 91753397

IUPAC(2S,3S)-2-methyl-3-[(1E)-4-methylpenta-1,3-dienyl]oxirane
SMILESCC(C)=C/C=C/[C@@H]1O[C@H]1C
InChIInChI=1S/C9H14O/c1-7(2)5-4-6-9-8(3)10-9/h4-6,8-9H,1-3H3/b6-4+/t8-,9-/m0/s1
InChIKeyOWSPFEVOQIITLR-AIZLHNLISA-N
MW138.21 g/mol
LogP2.30
Rot. Bonds2

About (2S,3S)-2-methyl-3-[(1E)-4-methylpenta-1,3-dienyl]oxirane

(2S,3S)-2-methyl-3-[(1E)-4-methylpenta-1,3-dienyl]oxirane (PubChem CID 91753397) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (2S,3S)-2-methyl-3-[(1E)-4-methylpenta-1,3-dienyl]oxirane.

Molecular Properties

Compound Name(2S,3S)-2-methyl-3-[(1E)-4-methylpenta-1,3-dienyl]oxirane
PubChem CID91753397
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(2S,3S)-2-methyl-3-[(1E)-4-methylpenta-1,3-dienyl]oxirane
SMILESCC(C)=C/C=C/[C@@H]1O[C@H]1C
InChIInChI=1S/C9H14O/c1-7(2)5-4-6-9-8(3)10-9/h4-6,8-9H,1-3H3/b6-4+/t8-,9-/m0/s1
InChIKeyOWSPFEVOQIITLR-AIZLHNLISA-N
XLogP2.30
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.30
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

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2-ethenyl-3-[(E)-non-1-en-3,5,7-triynyl]oxirane
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Ponticaepoxide
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7-Oxabicyclo(4.1.0)hepta-2,4-diene, 1-vinyl-
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5-Methoxy-2-prop-1-enylcyclohexa-1,3-diene
CID 20975449
7-Oxabicyclo[4.1.0]hepta-2,4-diene, 1-methyl-
CID 10240782
2,3,6,7-Tetrahydro-4-methyl-2-((1E)-3-methyl-1,3-butadien-1-yl)oxepin
CID 14805464
2-Ethoxy-3,5-hexadiene
CID 180560
2,2-Dimethyl-3-(2-methylprop-1-enyl)oxirane
CID 12553881

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-3-[(1E)-4-methylpenta-1,3-dienyl]oxirane?
The IUPAC name of (2S,3S)-2-methyl-3-[(1E)-4-methylpenta-1,3-dienyl]oxirane (CID 91753397) is (2S,3S)-2-methyl-3-[(1E)-4-methylpenta-1,3-dienyl]oxirane.
What is the SMILES notation for (2S,3S)-2-methyl-3-[(1E)-4-methylpenta-1,3-dienyl]oxirane?
The canonical SMILES for (2S,3S)-2-methyl-3-[(1E)-4-methylpenta-1,3-dienyl]oxirane is CC(C)=C/C=C/[C@@H]1O[C@H]1C.
What is the InChIKey of (2S,3S)-2-methyl-3-[(1E)-4-methylpenta-1,3-dienyl]oxirane?
The InChIKey is OWSPFEVOQIITLR-AIZLHNLISA-N. The full InChI is InChI=1S/C9H14O/c1-7(2)5-4-6-9-8(3)10-9/h4-6,8-9H,1-3H3/b6-4+/t8-,9-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-3-[(1E)-4-methylpenta-1,3-dienyl]oxirane?
(2S,3S)-2-methyl-3-[(1E)-4-methylpenta-1,3-dienyl]oxirane has a molecular weight of 138.21 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-3-[(1E)-4-methylpenta-1,3-dienyl]oxirane is sourced from PubChem (CID 91753397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).