(3S)-3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane

C20H33BrO — CID 11783576

IUPAC(3S)-3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane
SMILESC/C(=C\CBr)CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C
InChIInChI=1S/C20H33BrO/c1-16(9-7-11-18(3)14-15-21)8-6-10-17(2)12-13-19-20(4,5)22-19/h9-10,14,19H,6-8,11-13,15H2,1-5H3/b16-9+,17-10+,18-14+/t19-/m0/s1
InChIKeyJQDRIGKOAMTQBP-CRVSJLGISA-N
MW369.39 g/mol
LogP6.74
Rot. Bonds10

About (3S)-3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane

(3S)-3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane (PubChem CID 11783576) has the molecular formula C20H33BrO and a molecular weight of 369.39 g/mol. Its IUPAC name is (3S)-3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name(3S)-3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane
PubChem CID11783576
Molecular FormulaC20H33BrO
Molecular Weight369.39 g/mol
Exact Mass368.17
IUPAC Name(3S)-3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane
SMILESC/C(=C\CBr)CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C
InChIInChI=1S/C20H33BrO/c1-16(9-7-11-18(3)14-15-21)8-6-10-17(2)12-13-19-20(4,5)22-19/h9-10,14,19H,6-8,11-13,15H2,1-5H3/b16-9+,17-10+,18-14+/t19-/m0/s1
InChIKeyJQDRIGKOAMTQBP-CRVSJLGISA-N
XLogP6.74
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.39
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane
CID 168749328
(5E,9E)-12-[(2R)-3,3-dimethyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-one
CID 6446781
3-(4,8-dimethylnona-3,7-dienyl)-2,2-dimethyloxirane
CID 162821747
(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
(3E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienenitrile
CID 135009471
(4E,8E)-11-[(2S)-3,3-dimethyloxiran-2-yl]-5,9-dimethylundeca-4,8-dienenitrile
CID 155935115
2-[(3E,7E)-10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane
CID 11393106
2-[10-(3,3-dimethyloxiran-2-yl)-4,8-dimethyldeca-3,7-dienyl]-2-methyl-1,3-dioxolane
CID 72829604
2,2-dimethyl-3-[(3Z)-3-methyl-7-methylidenenona-3,8-dienyl]oxirane
CID 102406914
2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12-trimethyl-16-methylsulfanylhexadeca-3,7,11,15-tetraenyl]oxirane
CID 101117780
methyl (3E,7E)-10-[(2R)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dienoate
CID 44518287
(3S)-3-[(3E,7E,11E,15E)-12-ethyl-3,7,16,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]-2,2-dimethyloxirane
CID 102315854

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane?
The IUPAC name of (3S)-3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane (CID 11783576) is (3S)-3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane.
What is the SMILES notation for (3S)-3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane?
The canonical SMILES for (3S)-3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane is C/C(=C\CBr)CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C.
What is the InChIKey of (3S)-3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane?
The InChIKey is JQDRIGKOAMTQBP-CRVSJLGISA-N. The full InChI is InChI=1S/C20H33BrO/c1-16(9-7-11-18(3)14-15-21)8-6-10-17(2)12-13-19-20(4,5)22-19/h9-10,14,19H,6-8,11-13,15H2,1-5H3/b16-9+,17-10+,18-14+/t19-/m0/s1.
What are the key properties of (3S)-3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane?
(3S)-3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane has a molecular weight of 369.39 g/mol, XLogP of 6.74, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane is sourced from PubChem (CID 11783576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).