2-(4,8-dimethylnona-3,7-dienyl)-3-[2-[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxirane

C30H50O4 — CID 91008561

IUPAC2-(4,8-dimethylnona-3,7-dienyl)-3-[2-[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxirane
SMILESCC(C)=CCCC(C)=CCCC1(C)OC1CCC1OC1(C)CCC1OC1(C)CCC1OC1(C)C
InChIInChI=1S/C30H50O4/c1-21(2)11-9-12-22(3)13-10-18-28(6)24(32-28)14-15-25-29(7,33-25)20-17-26-30(8,34-26)19-16-23-27(4,5)31-23/h11,13,23-26H,9-10,12,14-20H2,1-8H3
InChIKeyMRYTZHAVVWGBKS-UHFFFAOYSA-N
MW474.73 g/mol
LogP7.45
Rot. Bonds15

About 2-(4,8-dimethylnona-3,7-dienyl)-3-[2-[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxirane

2-(4,8-dimethylnona-3,7-dienyl)-3-[2-[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxirane (PubChem CID 91008561) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is 2-(4,8-dimethylnona-3,7-dienyl)-3-[2-[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxirane.

Molecular Properties

Compound Name2-(4,8-dimethylnona-3,7-dienyl)-3-[2-[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxirane
PubChem CID91008561
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name2-(4,8-dimethylnona-3,7-dienyl)-3-[2-[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxirane
SMILESCC(C)=CCCC(C)=CCCC1(C)OC1CCC1OC1(C)CCC1OC1(C)CCC1OC1(C)C
InChIInChI=1S/C30H50O4/c1-21(2)11-9-12-22(3)13-10-18-28(6)24(32-28)14-15-25-29(7,33-25)20-17-26-30(8,34-26)19-16-23-27(4,5)31-23/h11,13,23-26H,9-10,12,14-20H2,1-8H3
InChIKeyMRYTZHAVVWGBKS-UHFFFAOYSA-N
XLogP7.45
TPSA50.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4,8-dimethylnona-3,7-dienyl)-3-[2-[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxirane with MolForge

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Related Compounds

(8Z)-1,6,10,10-tetramethyl-5,13-dioxatricyclo[10.1.0.04,6]tridec-8-ene
CID 101215174
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
2,2-dimethyl-3-[3,7,12-trimethyl-14-[3-methyl-3-(4-methyl-3-pentenyl)-2-oxiranyl]-(3E,7E,11E)-3,7,11-tetradecatrienyl]oxirane
CID 44274513
(1S,4R,6S,8S,11E,15S)-1,8,12-trimethyl-4-prop-1-en-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-ene
CID 101316745
Humulene diepoxide A
CID 91750742
(3S)-2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-14-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]tetradeca-3,7,11-trienyl]oxirane
CID 44320642
(1S,3R,5R,8R,10R,13S)-1,5,10-trimethyl-14-prop-1-en-2-yl-4,9-dioxatetracyclo[11.3.0.03,5.08,10]hexadec-14-ene
CID 164613726
(2S,3S)-2-methyl-3-[2-[(2S,3S)-3-methyl-3-[(3R,7S)-3,7,8-trimethyl-4-methylidenenon-8-enyl]oxiran-2-yl]ethyl]-2-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]oxirane
CID 162996030
2-[(1S,3R,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]propan-2-ol
CID 163083722
(1R,2E,6R,8R,11E,15R)-3-(2-methoxypropan-2-yl)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-diene
CID 10711803
Diepoxidized farnesyl acetate
CID 172916388
diepoxycembrene A
CID 163008483

Frequently Asked Questions

What is the IUPAC name of 2-(4,8-dimethylnona-3,7-dienyl)-3-[2-[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxirane?
The IUPAC name of 2-(4,8-dimethylnona-3,7-dienyl)-3-[2-[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxirane (CID 91008561) is 2-(4,8-dimethylnona-3,7-dienyl)-3-[2-[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxirane.
What is the SMILES notation for 2-(4,8-dimethylnona-3,7-dienyl)-3-[2-[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxirane?
The canonical SMILES for 2-(4,8-dimethylnona-3,7-dienyl)-3-[2-[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxirane is CC(C)=CCCC(C)=CCCC1(C)OC1CCC1OC1(C)CCC1OC1(C)CCC1OC1(C)C.
What is the InChIKey of 2-(4,8-dimethylnona-3,7-dienyl)-3-[2-[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxirane?
The InChIKey is MRYTZHAVVWGBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O4/c1-21(2)11-9-12-22(3)13-10-18-28(6)24(32-28)14-15-25-29(7,33-25)20-17-26-30(8,34-26)19-16-23-27(4,5)31-23/h11,13,23-26H,9-10,12,14-20H2,1-8H3.
What are the key properties of 2-(4,8-dimethylnona-3,7-dienyl)-3-[2-[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxirane?
2-(4,8-dimethylnona-3,7-dienyl)-3-[2-[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxirane has a molecular weight of 474.73 g/mol, XLogP of 7.45, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,8-dimethylnona-3,7-dienyl)-3-[2-[3-[2-[3-[2-(3,3-dimethyloxiran-2-yl)ethyl]-3-methyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxirane is sourced from PubChem (CID 91008561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).