3-[(5E,7E)-9-ethoxy-3,7-dimethylnona-5,7-dienyl]-2-ethyl-2-methyloxirane

C18H32O2 — CID 88827532

IUPAC3-[(5E,7E)-9-ethoxy-3,7-dimethylnona-5,7-dienyl]-2-ethyl-2-methyloxirane
SMILESCCOC/C=C(C)/C=C/CC(C)CCC1OC1(C)CC
InChIInChI=1S/C18H32O2/c1-6-18(5)17(20-18)12-11-15(3)9-8-10-16(4)13-14-19-7-2/h8,10,13,15,17H,6-7,9,11-12,14H2,1-5H3/b10-8+,16-13+
InChIKeyDVBWNEHYEKQEME-ZQHUEGGHSA-N
MW280.45 g/mol
LogP4.90
Rot. Bonds10

About 3-[(5E,7E)-9-ethoxy-3,7-dimethylnona-5,7-dienyl]-2-ethyl-2-methyloxirane

3-[(5E,7E)-9-ethoxy-3,7-dimethylnona-5,7-dienyl]-2-ethyl-2-methyloxirane (PubChem CID 88827532) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 3-[(5E,7E)-9-ethoxy-3,7-dimethylnona-5,7-dienyl]-2-ethyl-2-methyloxirane.

Molecular Properties

Compound Name3-[(5E,7E)-9-ethoxy-3,7-dimethylnona-5,7-dienyl]-2-ethyl-2-methyloxirane
PubChem CID88827532
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name3-[(5E,7E)-9-ethoxy-3,7-dimethylnona-5,7-dienyl]-2-ethyl-2-methyloxirane
SMILESCCOC/C=C(C)/C=C/CC(C)CCC1OC1(C)CC
InChIInChI=1S/C18H32O2/c1-6-18(5)17(20-18)12-11-15(3)9-8-10-16(4)13-14-19-7-2/h8,10,13,15,17H,6-7,9,11-12,14H2,1-5H3/b10-8+,16-13+
InChIKeyDVBWNEHYEKQEME-ZQHUEGGHSA-N
XLogP4.90
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Methoprene
CID 5366546
S-Methoprene
CID 1711973
(2S,7S,8S)-sarcophytoxide
CID 6440443
(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
2-Methyl-2-(4-methyl-pent-3-enyl)-3-[(3E,7E)-3,8,12-trimethyl-14-(3-methyl-oxiranyl)-tetradeca-3,7-dienyl]-oxirane
CID 44306332
2-Methyl-3-((7E,11E,15Z)-3,7,12,20-tetramethyl-16-vinyl-henicosa-7,11,15,19-tetraenyl)-oxirane
CID 44306333
Isosarcophytoxide
CID 6475698
Epoxycembrene A
CID 10859180
(1S,3S,4Z,6E,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-ol
CID 23424635
(1S,2E,6S,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene
CID 44575431
Sarcophytolide
CID 163108996
n-Propyl (2E,4E)-11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate
CID 5366628

Frequently Asked Questions

What is the IUPAC name of 3-[(5E,7E)-9-ethoxy-3,7-dimethylnona-5,7-dienyl]-2-ethyl-2-methyloxirane?
The IUPAC name of 3-[(5E,7E)-9-ethoxy-3,7-dimethylnona-5,7-dienyl]-2-ethyl-2-methyloxirane (CID 88827532) is 3-[(5E,7E)-9-ethoxy-3,7-dimethylnona-5,7-dienyl]-2-ethyl-2-methyloxirane.
What is the SMILES notation for 3-[(5E,7E)-9-ethoxy-3,7-dimethylnona-5,7-dienyl]-2-ethyl-2-methyloxirane?
The canonical SMILES for 3-[(5E,7E)-9-ethoxy-3,7-dimethylnona-5,7-dienyl]-2-ethyl-2-methyloxirane is CCOC/C=C(C)/C=C/CC(C)CCC1OC1(C)CC.
What is the InChIKey of 3-[(5E,7E)-9-ethoxy-3,7-dimethylnona-5,7-dienyl]-2-ethyl-2-methyloxirane?
The InChIKey is DVBWNEHYEKQEME-ZQHUEGGHSA-N. The full InChI is InChI=1S/C18H32O2/c1-6-18(5)17(20-18)12-11-15(3)9-8-10-16(4)13-14-19-7-2/h8,10,13,15,17H,6-7,9,11-12,14H2,1-5H3/b10-8+,16-13+.
What are the key properties of 3-[(5E,7E)-9-ethoxy-3,7-dimethylnona-5,7-dienyl]-2-ethyl-2-methyloxirane?
3-[(5E,7E)-9-ethoxy-3,7-dimethylnona-5,7-dienyl]-2-ethyl-2-methyloxirane has a molecular weight of 280.45 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E,7E)-9-ethoxy-3,7-dimethylnona-5,7-dienyl]-2-ethyl-2-methyloxirane is sourced from PubChem (CID 88827532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).