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

C10H16O — CID 10898884

IUPAC(3S)-2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane
SMILESC=C/C(C)=C/C[C@@H]1OC1(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+/t9-/m0/s1
InChIKeyLIMXJCIGROLRED-ORZBULNSSA-N
MW152.24 g/mol
LogP2.69
Rot. Bonds3

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

(3S)-2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane (PubChem CID 10898884) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane
PubChem CID10898884
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name(3S)-2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane
SMILESC=C/C(C)=C/C[C@@H]1OC1(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+/t9-/m0/s1
InChIKeyLIMXJCIGROLRED-ORZBULNSSA-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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Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane?
The IUPAC name of (3S)-2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane (CID 10898884) is (3S)-2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane.
What is the SMILES notation for (3S)-2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane?
The canonical SMILES for (3S)-2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane is C=C/C(C)=C/C[C@@H]1OC1(C)C.
What is the InChIKey of (3S)-2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane?
The InChIKey is LIMXJCIGROLRED-ORZBULNSSA-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+/t9-/m0/s1.
What are the key properties of (3S)-2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane?
(3S)-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 (3S)-2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane is sourced from PubChem (CID 10898884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).