1-bromo-9-ethyl-3,4,4,8,9,13-hexamethyltetradeca-2,7,12-triene

C22H39Br — CID 123925611

IUPAC1-bromo-9-ethyl-3,4,4,8,9,13-hexamethyltetradeca-2,7,12-triene
SMILESCCC(C)(CCC=C(C)C)C(C)=CCCC(C)(C)C(C)=CCBr
InChIInChI=1S/C22H39Br/c1-9-22(8,16-10-12-18(2)3)20(5)13-11-15-21(6,7)19(4)14-17-23/h12-14H,9-11,15-17H2,1-8H3
InChIKeyCKCSGCUXQJQRKO-UHFFFAOYSA-N
MW383.46 g/mol
LogP8.24
Rot. Bonds10

About 1-bromo-9-ethyl-3,4,4,8,9,13-hexamethyltetradeca-2,7,12-triene

1-bromo-9-ethyl-3,4,4,8,9,13-hexamethyltetradeca-2,7,12-triene (PubChem CID 123925611) has the molecular formula C22H39Br and a molecular weight of 383.46 g/mol. Its IUPAC name is 1-bromo-9-ethyl-3,4,4,8,9,13-hexamethyltetradeca-2,7,12-triene.

Molecular Properties

Compound Name1-bromo-9-ethyl-3,4,4,8,9,13-hexamethyltetradeca-2,7,12-triene
PubChem CID123925611
Molecular FormulaC22H39Br
Molecular Weight383.46 g/mol
Exact Mass382.22
IUPAC Name1-bromo-9-ethyl-3,4,4,8,9,13-hexamethyltetradeca-2,7,12-triene
SMILESCCC(C)(CCC=C(C)C)C(C)=CCCC(C)(C)C(C)=CCBr
InChIInChI=1S/C22H39Br/c1-9-22(8,16-10-12-18(2)3)20(5)13-11-15-21(6,7)19(4)14-17-23/h12-14H,9-11,15-17H2,1-8H3
InChIKeyCKCSGCUXQJQRKO-UHFFFAOYSA-N
XLogP8.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.46
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E,7E)-4,9-diethyl-3,8,9,13-tetramethyltetradeca-2,4,7,12-tetraene-1-thiol
CID 173468249
[(2E,7E)-4-ethyl-3,4,8,9,9-pentamethylundeca-2,7-dienyl]sulfanylbenzene
CID 131977515
6-ethyl-2,6,7-trimethylnon-2-ene
CID 123408225
(6Z)-1-bromo-3,7,11-trimethyldodeca-2,6,10-triene
CID 88841659
(4R)-4,8-dimethylnon-7-en-4-ol
CID 90181485
4,4,8,9,9-pentamethyl-3-methylidenedeca-1,7-diene
CID 123873270
methane;(6E,9E)-2,6,10,11,11-pentamethyldodeca-2,6,9-triene
CID 159897256
4-ethenyl-3-ethyl-4,8-dimethylnon-7-en-3-ol
CID 10966171
5-ethyl-2,5-dimethylhept-2-ene
CID 123530387
4-bromo-1,1,1-trifluoro-2-methylbut-2-ene
CID 54541148
2,2,3-trimethylhept-3-ene
CID 73411222
5,9-dimethyldeca-2,8-dien-5-ol
CID 141182025

Frequently Asked Questions

What is the IUPAC name of 1-bromo-9-ethyl-3,4,4,8,9,13-hexamethyltetradeca-2,7,12-triene?
The IUPAC name of 1-bromo-9-ethyl-3,4,4,8,9,13-hexamethyltetradeca-2,7,12-triene (CID 123925611) is 1-bromo-9-ethyl-3,4,4,8,9,13-hexamethyltetradeca-2,7,12-triene.
What is the SMILES notation for 1-bromo-9-ethyl-3,4,4,8,9,13-hexamethyltetradeca-2,7,12-triene?
The canonical SMILES for 1-bromo-9-ethyl-3,4,4,8,9,13-hexamethyltetradeca-2,7,12-triene is CCC(C)(CCC=C(C)C)C(C)=CCCC(C)(C)C(C)=CCBr.
What is the InChIKey of 1-bromo-9-ethyl-3,4,4,8,9,13-hexamethyltetradeca-2,7,12-triene?
The InChIKey is CKCSGCUXQJQRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39Br/c1-9-22(8,16-10-12-18(2)3)20(5)13-11-15-21(6,7)19(4)14-17-23/h12-14H,9-11,15-17H2,1-8H3.
What are the key properties of 1-bromo-9-ethyl-3,4,4,8,9,13-hexamethyltetradeca-2,7,12-triene?
1-bromo-9-ethyl-3,4,4,8,9,13-hexamethyltetradeca-2,7,12-triene has a molecular weight of 383.46 g/mol, XLogP of 8.24, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-9-ethyl-3,4,4,8,9,13-hexamethyltetradeca-2,7,12-triene is sourced from PubChem (CID 123925611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).