1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C20H33BrO4 — CID 174420956

IUPAC1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCCCCCCCCCCBr.C[C@@]1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C11H23Br.C9H10O4/c1-2-3-4-5-6-7-8-9-10-11-12;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h2-11H2,1H3;2-4H,5H2,1H3,(H,10,11)(H,12,13)/t;9-/m.1/s1
InChIKeyGNTBCBDWOAOULK-YYVQYPFISA-N
MW417.38 g/mol
LogP5.96
Rot. Bonds11

About 1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174420956) has the molecular formula C20H33BrO4 and a molecular weight of 417.38 g/mol. Its IUPAC name is 1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174420956
Molecular FormulaC20H33BrO4
Molecular Weight417.38 g/mol
Exact Mass416.16
IUPAC Name1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCCCCCCCCCCBr.C[C@@]1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C11H23Br.C9H10O4/c1-2-3-4-5-6-7-8-9-10-11-12;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h2-11H2,1H3;2-4H,5H2,1H3,(H,10,11)(H,12,13)/t;9-/m.1/s1
InChIKeyGNTBCBDWOAOULK-YYVQYPFISA-N
XLogP5.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.38
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic 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

heptane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161283855
heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175287614
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;octan-1-ol
CID 161038565
butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 157389006
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propanedioic acid
CID 174260339
1-ethenoxybutane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174772432
1-fluorobutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174769809
1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174371786
hydron;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;hexafluorophosphate
CID 157267381
3-heptyl-1H-pyridin-2-one;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174748475
2-[ethyl(sulfanyl)amino]acetic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174533441
ethylphosphane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;pyrrolidine;hydrobromide
CID 174804700

Frequently Asked Questions

What is the IUPAC name of 1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174420956) is 1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CCCCCCCCCCCBr.C[C@@]1(C(=O)O)C=CC=C(C(=O)O)C1.
What is the InChIKey of 1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is GNTBCBDWOAOULK-YYVQYPFISA-N. The full InChI is InChI=1S/C11H23Br.C9H10O4/c1-2-3-4-5-6-7-8-9-10-11-12;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h2-11H2,1H3;2-4H,5H2,1H3,(H,10,11)(H,12,13)/t;9-/m.1/s1.
What are the key properties of 1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 417.38 g/mol, XLogP of 5.96, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174420956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).