[(E)-5-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate

C12H20O4 — CID 12599686

IUPAC[(E)-5-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC1OC1(C)CO
InChIInChI=1S/C12H20O4/c1-9(6-7-15-10(2)14)4-5-11-12(3,8-13)16-11/h6,11,13H,4-5,7-8H2,1-3H3/b9-6+
InChIKeyDXFKXKBFCSDMPA-RMKNXTFCSA-N
MW228.29 g/mol
LogP1.43
Rot. Bonds6

About [(E)-5-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate

[(E)-5-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate (PubChem CID 12599686) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is [(E)-5-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-5-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate
PubChem CID12599686
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name[(E)-5-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC1OC1(C)CO
InChIInChI=1S/C12H20O4/c1-9(6-7-15-10(2)14)4-5-11-12(3,8-13)16-11/h6,11,13H,4-5,7-8H2,1-3H3/b9-6+
InChIKeyDXFKXKBFCSDMPA-RMKNXTFCSA-N
XLogP1.43
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
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)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate
CID 5469452
(1S,2E,6S,8S,9S,11E)-9-hydroxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 10711640
Ekeberin D5
CID 44448098
[(2S,3R,6E,10E,14E,18E,22R)-3-acetyloxy-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl] acetate
CID 44448270
Flaccidoxide
CID 44558959
[(1S,3R,8S,9R,10S)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] acetate
CID 44583976
(2R)-2-(2-hydroxypropan-2-yl)-5-methyl-3,4-dihydro-2H-oxepin-7-one
CID 76319759
[(6E,10R,11S,14E,15aS)-10-hydroxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydro-2H-cyclotetradeca[b]furan-11-yl] acetate
CID 71467237
[(1S,3R,4E,8S,9R,10R)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] acetate
CID 162983528
methyl (2E,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate
CID 10859043
[(1S,2S,3R,4Z,6E,10E,14S)-2-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-yl] acetate
CID 10832499
[(1S,3R,4E,8S,9R,10S)-9-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxabicyclo[8.1.0]undec-4-en-3-yl] acetate
CID 15699879

Frequently Asked Questions

What is the IUPAC name of [(E)-5-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate?
The IUPAC name of [(E)-5-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate (CID 12599686) is [(E)-5-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate.
What is the SMILES notation for [(E)-5-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate?
The canonical SMILES for [(E)-5-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate is CC(=O)OC/C=C(\C)CCC1OC1(C)CO.
What is the InChIKey of [(E)-5-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate?
The InChIKey is DXFKXKBFCSDMPA-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H20O4/c1-9(6-7-15-10(2)14)4-5-11-12(3,8-13)16-11/h6,11,13H,4-5,7-8H2,1-3H3/b9-6+.
What are the key properties of [(E)-5-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate?
[(E)-5-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate has a molecular weight of 228.29 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate is sourced from PubChem (CID 12599686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).