2-acetyl-10-bromodecanoic acid

C12H21BrO3 — CID 154118814

IUPAC2-acetyl-10-bromodecanoic acid
SMILESCC(=O)C(CCCCCCCCBr)C(=O)O
InChIInChI=1S/C12H21BrO3/c1-10(14)11(12(15)16)8-6-4-2-3-5-7-9-13/h11H,2-9H2,1H3,(H,15,16)
InChIKeyCNNCVRUUUHFVCA-UHFFFAOYSA-N
MW293.20 g/mol
LogP3.40
Rot. Bonds10

About 2-acetyl-10-bromodecanoic acid

2-acetyl-10-bromodecanoic acid (PubChem CID 154118814) has the molecular formula C12H21BrO3 and a molecular weight of 293.20 g/mol. Its IUPAC name is 2-acetyl-10-bromodecanoic acid.

Molecular Properties

Compound Name2-acetyl-10-bromodecanoic acid
PubChem CID154118814
Molecular FormulaC12H21BrO3
Molecular Weight293.20 g/mol
Exact Mass292.07
IUPAC Name2-acetyl-10-bromodecanoic acid
SMILESCC(=O)C(CCCCCCCCBr)C(=O)O
InChIInChI=1S/C12H21BrO3/c1-10(14)11(12(15)16)8-6-4-2-3-5-7-9-13/h11H,2-9H2,1H3,(H,15,16)
InChIKeyCNNCVRUUUHFVCA-UHFFFAOYSA-N
XLogP3.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-acetyl-10-bromodecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-acetyl-8-bromooctanoate
CID 21429321
2-acetyl-6-hydroxyhexanoic acid
CID 59350415
(2R)-8-bromo-2-methyloctanoic acid
CID 163580387
6-bromo-2-(1-hydroxyethyl)hexanoic acid
CID 87368284
2-acetyl-10,10-diphenyldecanoic acid
CID 69432252
diethyl 2-(8-bromooctyl)propanedioate
CID 12709136
3-(10-aminodecyl)pentane-2,4-dione
CID 71337648
2-acetylhept-6-enoic acid
CID 14867645
2-(6-bromohexyl)-3-octylundecanoic acid
CID 172859038
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-10-bromodecanoic acid?
The IUPAC name of 2-acetyl-10-bromodecanoic acid (CID 154118814) is 2-acetyl-10-bromodecanoic acid.
What is the SMILES notation for 2-acetyl-10-bromodecanoic acid?
The canonical SMILES for 2-acetyl-10-bromodecanoic acid is CC(=O)C(CCCCCCCCBr)C(=O)O.
What is the InChIKey of 2-acetyl-10-bromodecanoic acid?
The InChIKey is CNNCVRUUUHFVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO3/c1-10(14)11(12(15)16)8-6-4-2-3-5-7-9-13/h11H,2-9H2,1H3,(H,15,16).
What are the key properties of 2-acetyl-10-bromodecanoic acid?
2-acetyl-10-bromodecanoic acid has a molecular weight of 293.20 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-10-bromodecanoic acid is sourced from PubChem (CID 154118814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).