(5E,9E)-12-(3,3-dimethyloxiran-2-yl)-6,10-dimethyldodeca-5,9-dien-2-one

C18H30O2 — CID 14039501

IUPAC(5E,9E)-12-(3,3-dimethyloxiran-2-yl)-6,10-dimethyldodeca-5,9-dien-2-one
SMILESCC(=O)CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C18H30O2/c1-14(10-7-11-16(3)19)8-6-9-15(2)12-13-17-18(4,5)20-17/h9-10,17H,6-8,11-13H2,1-5H3/b14-10+,15-9+
InChIKeyVZUCBUQOWZRZJJ-WEIBIQTGSA-N
MW278.44 g/mol
LogP4.99
Rot. Bonds9

About (5E,9E)-12-(3,3-dimethyloxiran-2-yl)-6,10-dimethyldodeca-5,9-dien-2-one

(5E,9E)-12-(3,3-dimethyloxiran-2-yl)-6,10-dimethyldodeca-5,9-dien-2-one (PubChem CID 14039501) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (5E,9E)-12-(3,3-dimethyloxiran-2-yl)-6,10-dimethyldodeca-5,9-dien-2-one.

Molecular Properties

Compound Name(5E,9E)-12-(3,3-dimethyloxiran-2-yl)-6,10-dimethyldodeca-5,9-dien-2-one
PubChem CID14039501
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(5E,9E)-12-(3,3-dimethyloxiran-2-yl)-6,10-dimethyldodeca-5,9-dien-2-one
SMILESCC(=O)CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C18H30O2/c1-14(10-7-11-16(3)19)8-6-9-15(2)12-13-17-18(4,5)20-17/h9-10,17H,6-8,11-13H2,1-5H3/b14-10+,15-9+
InChIKeyVZUCBUQOWZRZJJ-WEIBIQTGSA-N
XLogP4.99
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5E,9E)-12-(3,3-dimethyloxiran-2-yl)-6,10-dimethyldodeca-5,9-dien-2-one with MolForge

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Related Compounds

(S)-2,3-Epoxysqualene
CID 5459811
(3S,22S)-2,3:22,23-diepoxy-2,3,22,23-tetrahydrosqualene
CID 92449689
2,3-Oxidosqualene
CID 5366020
2,3,22,23-Dioxidosqualene
CID 6440985
(R-(E,E))-6,10-Dimethyl-12-(3,3-dimethyloxiranyl)-5,9-dodecadien-2-one
CID 6446781
29-Methylidene-2,3-oxidosqualene
CID 6438780
2,2-Dimethyl-3-(3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl)oxirane
CID 693
(2E)a5a(3,3adimethyloxirana2ayl)a3amethylpenta2a enal
CID 11521148
2,2-Dimethyl-3-(3,7,12-trimethyl-hexadeca-3,7,11,15-tetraenyl)-oxirane
CID 44368023
(1R,4S,7S,8E,12R)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one
CID 23247442
(1R,4S,7S,8E,12S)-4,12-dimethyl-9-propan-2-yl-7-prop-1-en-2-yl-13-oxabicyclo[10.1.0]tridec-8-en-6-one
CID 23247443
Farnesylacetone epoxide
CID 139585068

Frequently Asked Questions

What is the IUPAC name of (5E,9E)-12-(3,3-dimethyloxiran-2-yl)-6,10-dimethyldodeca-5,9-dien-2-one?
The IUPAC name of (5E,9E)-12-(3,3-dimethyloxiran-2-yl)-6,10-dimethyldodeca-5,9-dien-2-one (CID 14039501) is (5E,9E)-12-(3,3-dimethyloxiran-2-yl)-6,10-dimethyldodeca-5,9-dien-2-one.
What is the SMILES notation for (5E,9E)-12-(3,3-dimethyloxiran-2-yl)-6,10-dimethyldodeca-5,9-dien-2-one?
The canonical SMILES for (5E,9E)-12-(3,3-dimethyloxiran-2-yl)-6,10-dimethyldodeca-5,9-dien-2-one is CC(=O)CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C.
What is the InChIKey of (5E,9E)-12-(3,3-dimethyloxiran-2-yl)-6,10-dimethyldodeca-5,9-dien-2-one?
The InChIKey is VZUCBUQOWZRZJJ-WEIBIQTGSA-N. The full InChI is InChI=1S/C18H30O2/c1-14(10-7-11-16(3)19)8-6-9-15(2)12-13-17-18(4,5)20-17/h9-10,17H,6-8,11-13H2,1-5H3/b14-10+,15-9+.
What are the key properties of (5E,9E)-12-(3,3-dimethyloxiran-2-yl)-6,10-dimethyldodeca-5,9-dien-2-one?
(5E,9E)-12-(3,3-dimethyloxiran-2-yl)-6,10-dimethyldodeca-5,9-dien-2-one has a molecular weight of 278.44 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E)-12-(3,3-dimethyloxiran-2-yl)-6,10-dimethyldodeca-5,9-dien-2-one is sourced from PubChem (CID 14039501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).