4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one

C23H38O2 — CID 175675030

IUPAC4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one
SMILESCC(=O)CCC1OC1(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C23H38O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-17-23(6)22(25-23)16-15-21(5)24/h10,12,14,22H,7-9,11,13,15-17H2,1-6H3/b19-12+,20-14+
InChIKeySVKHNIXIALHTOE-LCAIAVFMSA-N
MW346.56 g/mol
LogP6.71
Rot. Bonds12

About 4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one

4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one (PubChem CID 175675030) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one
PubChem CID175675030
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one
SMILESCC(=O)CCC1OC1(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C23H38O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-17-23(6)22(25-23)16-15-21(5)24/h10,12,14,22H,7-9,11,13,15-17H2,1-6H3/b19-12+,20-14+
InChIKeySVKHNIXIALHTOE-LCAIAVFMSA-N
XLogP6.71
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 56.71
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 4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane
CID 14018531
(E)-2-[2-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]but-2-ene-1,4-diol
CID 162904615
(5E,9E)-12-[(2R)-3,3-dimethyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-one
CID 6446781
(E,3S)-9-[(2S,3S)-3-[2-[(2S,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-6-ene-2,3-diol
CID 101054072
(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-ethenyl-2-methyloxirane
CID 42600655
3-(4,8-dimethylnona-3,7-dienyl)-2,2-dimethyloxirane
CID 162821747
methyl (2E,6E)-9-[(2R,3R)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
CID 163026829
[(3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methanol
CID 101259052
9-(3-but-3-ynyl-2-methyloxiran-2-yl)-6-methylnona-2,6-dienal
CID 3310372
[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate
CID 12624048
(3S)-3-[(3E,7E,11E,13E,15E,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaenyl]-2,2-dimethyloxirane
CID 163021444
(2S)-3-(bromomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane
CID 121298365

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one?
The IUPAC name of 4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one (CID 175675030) is 4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one.
What is the SMILES notation for 4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one?
The canonical SMILES for 4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one is CC(=O)CCC1OC1(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one?
The InChIKey is SVKHNIXIALHTOE-LCAIAVFMSA-N. The full InChI is InChI=1S/C23H38O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-17-23(6)22(25-23)16-15-21(5)24/h10,12,14,22H,7-9,11,13,15-17H2,1-6H3/b19-12+,20-14+.
What are the key properties of 4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one?
4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one has a molecular weight of 346.56 g/mol, XLogP of 6.71, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one is sourced from PubChem (CID 175675030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).