2-bromo-2-ethyldodecanal

C14H27BrO — CID 11623442

IUPAC2-bromo-2-ethyldodecanal
SMILESCCCCCCCCCCC(Br)(C=O)CC
InChIInChI=1S/C14H27BrO/c1-3-5-6-7-8-9-10-11-12-14(15,4-2)13-16/h13H,3-12H2,1-2H3
InChIKeyGRSQAIMKGHZJNQ-UHFFFAOYSA-N
MW291.27 g/mol
LogP5.26
Rot. Bonds11

About 2-bromo-2-ethyldodecanal

2-bromo-2-ethyldodecanal (PubChem CID 11623442) has the molecular formula C14H27BrO and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-bromo-2-ethyldodecanal.

Molecular Properties

Compound Name2-bromo-2-ethyldodecanal
PubChem CID11623442
Molecular FormulaC14H27BrO
Molecular Weight291.27 g/mol
Exact Mass290.12
IUPAC Name2-bromo-2-ethyldodecanal
SMILESCCCCCCCCCCC(Br)(C=O)CC
InChIInChI=1S/C14H27BrO/c1-3-5-6-7-8-9-10-11-12-14(15,4-2)13-16/h13H,3-12H2,1-2H3
InChIKeyGRSQAIMKGHZJNQ-UHFFFAOYSA-N
XLogP5.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.27
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-diethylundecanal
CID 152675442
2-methyl-2-sulfanyldecanal
CID 154228508
2,2-diaminononadecanal
CID 174639671
1,1-dibromo-1-(1,1-dibromoheptadecylsulfonyl)heptadecane
CID 87151392
2,2-difluorodecanal
CID 14644932
1,1,1-tribromononadecane
CID 118275809
1,1,1-tribromopentadecane
CID 118275781
12-bromo-12-undecyltricosane
CID 88743185
(2R)-2-amino-2-methylnonanal
CID 145052924
2-hydroxy-2-methylundecanal
CID 66038378
2-amino-2-methylundecanal
CID 175716419
9-bromo-9-methylhenicosane
CID 155906452

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-ethyldodecanal?
The IUPAC name of 2-bromo-2-ethyldodecanal (CID 11623442) is 2-bromo-2-ethyldodecanal.
What is the SMILES notation for 2-bromo-2-ethyldodecanal?
The canonical SMILES for 2-bromo-2-ethyldodecanal is CCCCCCCCCCC(Br)(C=O)CC.
What is the InChIKey of 2-bromo-2-ethyldodecanal?
The InChIKey is GRSQAIMKGHZJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrO/c1-3-5-6-7-8-9-10-11-12-14(15,4-2)13-16/h13H,3-12H2,1-2H3.
What are the key properties of 2-bromo-2-ethyldodecanal?
2-bromo-2-ethyldodecanal has a molecular weight of 291.27 g/mol, XLogP of 5.26, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-ethyldodecanal is sourced from PubChem (CID 11623442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).