(5R)-5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine

C12H20O2 — CID 97289364

IUPAC(5R)-5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine
SMILESCC(C)=CCC[C@]1(C)C=COCCO1
InChIInChI=1S/C12H20O2/c1-11(2)5-4-6-12(3)7-8-13-9-10-14-12/h5,7-8H,4,6,9-10H2,1-3H3/t12-/m1/s1
InChIKeyXVEYQIUELHMIIR-GFCCVEGCSA-N
MW196.29 g/mol
LogP3.05
Rot. Bonds3

About (5R)-5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine

(5R)-5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine (PubChem CID 97289364) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (5R)-5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine.

Molecular Properties

Compound Name(5R)-5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine
PubChem CID97289364
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(5R)-5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine
SMILESCC(C)=CCC[C@]1(C)C=COCCO1
InChIInChI=1S/C12H20O2/c1-11(2)5-4-6-12(3)7-8-13-9-10-14-12/h5,7-8H,4,6,9-10H2,1-3H3/t12-/m1/s1
InChIKeyXVEYQIUELHMIIR-GFCCVEGCSA-N
XLogP3.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine
CID 84820365
(2R,3R,6R)-2,3,6-trimethyl-6-(4-methylpent-3-enyl)-2,3-dihydropyran;(2R,3R,6S)-2,3,6-trimethyl-6-(4-methylpent-3-enyl)-2,3-dihydropyran
CID 161259407
2-methyl-2-(4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl)-1,3-dioxolane
CID 77156345
(2R)-2-methyl-2-(4-methylpent-3-enyl)chromene
CID 177454161
(2R)-2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydro-6H-chromen-5-one
CID 34179334
2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3-dioxole
CID 141403807
(1S,5R)-6-methyl-6-(4-methylpent-3-enyl)-3-oxabicyclo[3.1.0]hexane
CID 101410501
[(3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methanol
CID 101259052
(2S)-3-(bromomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane
CID 121298365
(2R,3S)-3-(iodomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane
CID 11425969
tert-butyl-dimethyl-[[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methoxy]silane
CID 14494226
(2R)-2,7-dimethyl-2-(4-methylpent-3-enyl)chromen-6-ol
CID 134968550

Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine?
The IUPAC name of (5R)-5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine (CID 97289364) is (5R)-5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine.
What is the SMILES notation for (5R)-5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine?
The canonical SMILES for (5R)-5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine is CC(C)=CCC[C@]1(C)C=COCCO1.
What is the InChIKey of (5R)-5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine?
The InChIKey is XVEYQIUELHMIIR-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H20O2/c1-11(2)5-4-6-12(3)7-8-13-9-10-14-12/h5,7-8H,4,6,9-10H2,1-3H3/t12-/m1/s1.
What are the key properties of (5R)-5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine?
(5R)-5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine has a molecular weight of 196.29 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-5-(4-methylpent-3-enyl)-2,3-dihydro-1,4-dioxepine is sourced from PubChem (CID 97289364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).