2-[(E)-6-[(2S)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane

C15H26O3 — CID 24859457

IUPAC2-[(E)-6-[(2S)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane
SMILESC/C(=C\CCC1(C)OCCO1)CC[C@@H]1OC1(C)C
InChIInChI=1S/C15H26O3/c1-12(7-8-13-14(2,3)18-13)6-5-9-15(4)16-10-11-17-15/h6,13H,5,7-11H2,1-4H3/b12-6+/t13-/m0/s1
InChIKeyBAPPDUOAWCEOSC-UWUHSAQLSA-N
MW254.37 g/mol
LogP3.43
Rot. Bonds6

About 2-[(E)-6-[(2S)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane

2-[(E)-6-[(2S)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane (PubChem CID 24859457) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-[(E)-6-[(2S)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[(E)-6-[(2S)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane
PubChem CID24859457
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name2-[(E)-6-[(2S)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane
SMILESC/C(=C\CCC1(C)OCCO1)CC[C@@H]1OC1(C)C
InChIInChI=1S/C15H26O3/c1-12(7-8-13-14(2,3)18-13)6-5-9-15(4)16-10-11-17-15/h6,13H,5,7-11H2,1-4H3/b12-6+/t13-/m0/s1
InChIKeyBAPPDUOAWCEOSC-UWUHSAQLSA-N
XLogP3.43
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-6-[(2S)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane?
The IUPAC name of 2-[(E)-6-[(2S)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane (CID 24859457) is 2-[(E)-6-[(2S)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane.
What is the SMILES notation for 2-[(E)-6-[(2S)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane?
The canonical SMILES for 2-[(E)-6-[(2S)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane is C/C(=C\CCC1(C)OCCO1)CC[C@@H]1OC1(C)C.
What is the InChIKey of 2-[(E)-6-[(2S)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane?
The InChIKey is BAPPDUOAWCEOSC-UWUHSAQLSA-N. The full InChI is InChI=1S/C15H26O3/c1-12(7-8-13-14(2,3)18-13)6-5-9-15(4)16-10-11-17-15/h6,13H,5,7-11H2,1-4H3/b12-6+/t13-/m0/s1.
What are the key properties of 2-[(E)-6-[(2S)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane?
2-[(E)-6-[(2S)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane has a molecular weight of 254.37 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-6-[(2S)-3,3-dimethyloxiran-2-yl]-4-methylhex-3-enyl]-2-methyl-1,3-dioxolane is sourced from PubChem (CID 24859457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).