[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate

C17H28O3 — CID 172916387

IUPAC[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C
InChIInChI=1S/C17H28O3/c1-13(9-10-16-17(4,5)20-16)7-6-8-14(2)11-12-19-15(3)18/h7,11,16H,6,8-10,12H2,1-5H3/b13-7+,14-11+/t16-/m1/s1
InChIKeyGJPPMLNCWMTZJP-YJLFAIMGSA-N
MW280.41 g/mol
LogP4.18
Rot. Bonds8

About [(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate

[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate (PubChem CID 172916387) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate
PubChem CID172916387
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate
SMILESCC(=O)OC/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C
InChIInChI=1S/C17H28O3/c1-13(9-10-16-17(4,5)20-16)7-6-8-14(2)11-12-19-15(3)18/h7,11,16H,6,8-10,12H2,1-5H3/b13-7+,14-11+/t16-/m1/s1
InChIKeyGJPPMLNCWMTZJP-YJLFAIMGSA-N
XLogP4.18
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.18
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'}

Analyze [(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

Sarcophine
CID 6436805
Methyl (2E,6E)-9-(3,3-dimethyl-2-oxiranyl)-3,7-dimethyl-2,6-nonadienoate
CID 5367549
(+)-Juvenile hormone III
CID 5281523
Juvenile Hormone II
CID 5459796
(1R,2E,6S,8S,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene
CID 13245417
(2S,7S,8S)-sarcophytoxide
CID 6440443
Knightol Acetate
CID 44481239
5-(3,3-Dimethyloxiranyl)-3-methylpent-2-en-1-yl acetate
CID 5951297
3,8,12,16-Tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 317613
(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
CID 49859558
Juvenile hormone I
CID 11197171
(1S,2E,6R,8S,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 14586904

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate?
The IUPAC name of [(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate (CID 172916387) is [(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate.
What is the SMILES notation for [(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate?
The canonical SMILES for [(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate is CC(=O)OC/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C.
What is the InChIKey of [(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate?
The InChIKey is GJPPMLNCWMTZJP-YJLFAIMGSA-N. The full InChI is InChI=1S/C17H28O3/c1-13(9-10-16-17(4,5)20-16)7-6-8-14(2)11-12-19-15(3)18/h7,11,16H,6,8-10,12H2,1-5H3/b13-7+,14-11+/t16-/m1/s1.
What are the key properties of [(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate?
[(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate has a molecular weight of 280.41 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienyl] acetate is sourced from PubChem (CID 172916387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).