[(6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-1,6-dien-3-yl] acetate

C17H28O3 — CID 10606623

IUPAC[(6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-1,6-dien-3-yl] acetate
SMILESC=CC(C)(CC/C=C(\C)CCC1OC1(C)C)OC(C)=O
InChIInChI=1S/C17H28O3/c1-7-17(6,19-14(3)18)12-8-9-13(2)10-11-15-16(4,5)20-15/h7,9,15H,1,8,10-12H2,2-6H3/b13-9+
InChIKeyDVBQYRPKDQUXTQ-UKTHLTGXSA-N
MW280.41 g/mol
LogP4.18
Rot. Bonds8

About [(6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-1,6-dien-3-yl] acetate

[(6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-1,6-dien-3-yl] acetate (PubChem CID 10606623) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-1,6-dien-3-yl] acetate.

Molecular Properties

Compound Name[(6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-1,6-dien-3-yl] acetate
PubChem CID10606623
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-1,6-dien-3-yl] acetate
SMILESC=CC(C)(CC/C=C(\C)CCC1OC1(C)C)OC(C)=O
InChIInChI=1S/C17H28O3/c1-7-17(6,19-14(3)18)12-8-9-13(2)10-11-15-16(4,5)20-15/h7,9,15H,1,8,10-12H2,2-6H3/b13-9+
InChIKeyDVBQYRPKDQUXTQ-UKTHLTGXSA-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 [(6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-1,6-dien-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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
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
Lobophynin B
CID 44566672
[(1S,2E,6S,8S,11E)-3,8,12-trimethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-16-yl]methyl acetate
CID 10522552
[(1S,2E,6S,8S,11E,13S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-13-yl] acetate
CID 162886309

Frequently Asked Questions

What is the IUPAC name of [(6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-1,6-dien-3-yl] acetate?
The IUPAC name of [(6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-1,6-dien-3-yl] acetate (CID 10606623) is [(6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-1,6-dien-3-yl] acetate.
What is the SMILES notation for [(6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-1,6-dien-3-yl] acetate?
The canonical SMILES for [(6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-1,6-dien-3-yl] acetate is C=CC(C)(CC/C=C(\C)CCC1OC1(C)C)OC(C)=O.
What is the InChIKey of [(6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-1,6-dien-3-yl] acetate?
The InChIKey is DVBQYRPKDQUXTQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H28O3/c1-7-17(6,19-14(3)18)12-8-9-13(2)10-11-15-16(4,5)20-15/h7,9,15H,1,8,10-12H2,2-6H3/b13-9+.
What are the key properties of [(6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-1,6-dien-3-yl] acetate?
[(6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-1,6-dien-3-yl] 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 [(6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-1,6-dien-3-yl] acetate is sourced from PubChem (CID 10606623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).