(2S,3Z,6E)-1-bromo-3,7,11-trimethyldodeca-3,6,10-trien-2-ol

C15H25BrO — CID 162966744

IUPAC(2S,3Z,6E)-1-bromo-3,7,11-trimethyldodeca-3,6,10-trien-2-ol
SMILESCC(C)=CCC/C(C)=C/C/C=C(/C)[C@H](O)CBr
InChIInChI=1S/C15H25BrO/c1-12(2)7-5-8-13(3)9-6-10-14(4)15(17)11-16/h7,9-10,15,17H,5-6,8,11H2,1-4H3/b13-9+,14-10-/t15-/m1/s1
InChIKeyBMYRKAKGPSZRBG-CIKDODLPSA-N
MW301.27 g/mol
LogP4.77
Rot. Bonds7

About (2S,3Z,6E)-1-bromo-3,7,11-trimethyldodeca-3,6,10-trien-2-ol

(2S,3Z,6E)-1-bromo-3,7,11-trimethyldodeca-3,6,10-trien-2-ol (PubChem CID 162966744) has the molecular formula C15H25BrO and a molecular weight of 301.27 g/mol. Its IUPAC name is (2S,3Z,6E)-1-bromo-3,7,11-trimethyldodeca-3,6,10-trien-2-ol.

Molecular Properties

Compound Name(2S,3Z,6E)-1-bromo-3,7,11-trimethyldodeca-3,6,10-trien-2-ol
PubChem CID162966744
Molecular FormulaC15H25BrO
Molecular Weight301.27 g/mol
Exact Mass300.11
IUPAC Name(2S,3Z,6E)-1-bromo-3,7,11-trimethyldodeca-3,6,10-trien-2-ol
SMILESCC(C)=CCC/C(C)=C/C/C=C(/C)[C@H](O)CBr
InChIInChI=1S/C15H25BrO/c1-12(2)7-5-8-13(3)9-6-10-14(4)15(17)11-16/h7,9-10,15,17H,5-6,8,11H2,1-4H3/b13-9+,14-10-/t15-/m1/s1
InChIKeyBMYRKAKGPSZRBG-CIKDODLPSA-N
XLogP4.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,3Z,6E)-1-bromo-3,7,11-trimethyldodeca-3,6,10-trien-2-ol with MolForge

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Related Compounds

(2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonic acid
CID 89308595
sodium (2E,5E)-1-hydroxy-2,6,10-trimethylundeca-2,5,9-triene-1-sulfonate
CID 140603450
12-chloro-2,6,10-trimethyldodeca-2,6,9-triene
CID 176889443
(6Z)-1-bromo-3,7,11-trimethyldodeca-2,6,10-triene
CID 88841659
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
ethane;(6E,10Z)-2,6,10-trimethyldodeca-2,6,10-triene
CID 143275958
(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-triene-1,1-diol
CID 140692996
(2E,4E,7E)-4,8,12-trimethyltrideca-2,4,7,11-tetraene
CID 10465989
2,6,10-trimethyl-12-nitrosododeca-2,6,9-triene
CID 54261017

Frequently Asked Questions

What is the IUPAC name of (2S,3Z,6E)-1-bromo-3,7,11-trimethyldodeca-3,6,10-trien-2-ol?
The IUPAC name of (2S,3Z,6E)-1-bromo-3,7,11-trimethyldodeca-3,6,10-trien-2-ol (CID 162966744) is (2S,3Z,6E)-1-bromo-3,7,11-trimethyldodeca-3,6,10-trien-2-ol.
What is the SMILES notation for (2S,3Z,6E)-1-bromo-3,7,11-trimethyldodeca-3,6,10-trien-2-ol?
The canonical SMILES for (2S,3Z,6E)-1-bromo-3,7,11-trimethyldodeca-3,6,10-trien-2-ol is CC(C)=CCC/C(C)=C/C/C=C(/C)[C@H](O)CBr.
What is the InChIKey of (2S,3Z,6E)-1-bromo-3,7,11-trimethyldodeca-3,6,10-trien-2-ol?
The InChIKey is BMYRKAKGPSZRBG-CIKDODLPSA-N. The full InChI is InChI=1S/C15H25BrO/c1-12(2)7-5-8-13(3)9-6-10-14(4)15(17)11-16/h7,9-10,15,17H,5-6,8,11H2,1-4H3/b13-9+,14-10-/t15-/m1/s1.
What are the key properties of (2S,3Z,6E)-1-bromo-3,7,11-trimethyldodeca-3,6,10-trien-2-ol?
(2S,3Z,6E)-1-bromo-3,7,11-trimethyldodeca-3,6,10-trien-2-ol has a molecular weight of 301.27 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3Z,6E)-1-bromo-3,7,11-trimethyldodeca-3,6,10-trien-2-ol is sourced from PubChem (CID 162966744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).