[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] ethyl carbonate

C13H22O4 — CID 11287965

IUPAC[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] ethyl carbonate
SMILESCCOC(=O)OC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C13H22O4/c1-5-15-12(14)16-9-8-10(2)6-7-11-13(3,4)17-11/h8,11H,5-7,9H2,1-4H3/b10-8+
InChIKeyDBISCTGGNOGDHF-CSKARUKUSA-N
MW242.31 g/mol
LogP3.06
Rot. Bonds6

About [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] ethyl carbonate

[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] ethyl carbonate (PubChem CID 11287965) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] ethyl carbonate.

Molecular Properties

Compound Name[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] ethyl carbonate
PubChem CID11287965
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] ethyl carbonate
SMILESCCOC(=O)OC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C13H22O4/c1-5-15-12(14)16-9-8-10(2)6-7-11-13(3,4)17-11/h8,11H,5-7,9H2,1-4H3/b10-8+
InChIKeyDBISCTGGNOGDHF-CSKARUKUSA-N
XLogP3.06
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl (2E,6E)-9-(3,3-dimethyl-2-oxiranyl)-3,7-dimethyl-2,6-nonadienoate
CID 5367549
(+)-Juvenile hormone III
CID 5281523
5-(3,3-Dimethyloxiranyl)-3-methylpent-2-en-1-yl acetate
CID 5951297
2-Penten-1-ol, 5-(3,3-dimethyl-2-oxiranyl)-3-methyl-, 1-acetate
CID 99023
trans-trans-10,11-Epoxyfarnesenic acid methyl ester
CID 91134
methyl (2E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoate
CID 6271387
Monoepoxidized farnesyl acetate
CID 172916387
Methyl (2e,6e,10s)-10,11-epoxy-3,7,11-trimethyl-2,6-dodecadienoate
CID 13939312
[(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl] acetate
CID 11426002
[(E)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-yl] 2-methylpropyl carbonate
CID 15677785
[(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl] methyl carbonate
CID 15677791
[(6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-1,6-dien-3-yl] acetate
CID 10606623

Frequently Asked Questions

What is the IUPAC name of [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] ethyl carbonate?
The IUPAC name of [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] ethyl carbonate (CID 11287965) is [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] ethyl carbonate.
What is the SMILES notation for [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] ethyl carbonate?
The canonical SMILES for [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] ethyl carbonate is CCOC(=O)OC/C=C(\C)CCC1OC1(C)C.
What is the InChIKey of [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] ethyl carbonate?
The InChIKey is DBISCTGGNOGDHF-CSKARUKUSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-15-12(14)16-9-8-10(2)6-7-11-13(3,4)17-11/h8,11H,5-7,9H2,1-4H3/b10-8+.
What are the key properties of [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] ethyl carbonate?
[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] ethyl carbonate has a molecular weight of 242.31 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enyl] ethyl carbonate is sourced from PubChem (CID 11287965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).