[(5E,9E)-12-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate

C20H34O4 — CID 102168643

IUPAC[(5E,9E)-12-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate
SMILESCC(=O)OC(C)CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)CO
InChIInChI=1S/C20H34O4/c1-15(10-7-11-17(3)23-18(4)22)8-6-9-16(2)12-13-19-20(5,14-21)24-19/h9-10,17,19,21H,6-8,11-14H2,1-5H3/b15-10+,16-9+
InChIKeyRRWVXPUWEYPKLY-BXIATTARSA-N
MW338.49 g/mol
LogP4.32
Rot. Bonds11

About [(5E,9E)-12-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate

[(5E,9E)-12-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate (PubChem CID 102168643) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is [(5E,9E)-12-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate.

Molecular Properties

Compound Name[(5E,9E)-12-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate
PubChem CID102168643
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name[(5E,9E)-12-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate
SMILESCC(=O)OC(C)CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)CO
InChIInChI=1S/C20H34O4/c1-15(10-7-11-17(3)23-18(4)22)8-6-9-16(2)12-13-19-20(5,14-21)24-19/h9-10,17,19,21H,6-8,11-14H2,1-5H3/b15-10+,16-9+
InChIKeyRRWVXPUWEYPKLY-BXIATTARSA-N
XLogP4.32
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.32
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

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
[(3R,6E,10E,14E,18E,22R)-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl] acetate
CID 24801245
[(2R,3R,6E,10E,14E,18E,22R)-2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl] acetate
CID 24801587
(2,22,23-Trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl) acetate
CID 74319112
(2,3,22,23-Tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate
CID 74319233
(1R,3E,7E,11E)-3,7,11,16-tetramethyl-1-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]heptadeca-3,7,11-triene-1,15,16-triol
CID 139587442
(1S,2S,4R,6E,10E,14S)-1,7,11-trimethyl-4-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-2-ol
CID 163191321
Acetic acid;6-methyl-2-(oxiran-2-yl)hept-5-en-2-ol
CID 170851911
Acetic acid-10,11-dihydroxy-3,7,11-trimethyl-dodeca-2,6-dienyl ester
CID 538078
[(E)-5-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate
CID 12599686
Monooleylglycerol diacetate
CID 129726787

Frequently Asked Questions

What is the IUPAC name of [(5E,9E)-12-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate?
The IUPAC name of [(5E,9E)-12-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate (CID 102168643) is [(5E,9E)-12-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate.
What is the SMILES notation for [(5E,9E)-12-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate?
The canonical SMILES for [(5E,9E)-12-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate is CC(=O)OC(C)CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)CO.
What is the InChIKey of [(5E,9E)-12-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate?
The InChIKey is RRWVXPUWEYPKLY-BXIATTARSA-N. The full InChI is InChI=1S/C20H34O4/c1-15(10-7-11-17(3)23-18(4)22)8-6-9-16(2)12-13-19-20(5,14-21)24-19/h9-10,17,19,21H,6-8,11-14H2,1-5H3/b15-10+,16-9+.
What are the key properties of [(5E,9E)-12-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate?
[(5E,9E)-12-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate has a molecular weight of 338.49 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,9E)-12-[3-(hydroxymethyl)-3-methyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-yl] acetate is sourced from PubChem (CID 102168643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).