8-bromooctanoic acid;3-butylheptanoic acid

C19H37BrO4 — CID 175510905

IUPAC8-bromooctanoic acid;3-butylheptanoic acid
SMILESCCCCC(CCCC)CC(=O)O.O=C(O)CCCCCCCBr
InChIInChI=1S/C11H22O2.C8H15BrO2/c1-3-5-7-10(8-6-4-2)9-11(12)13;9-7-5-3-1-2-4-6-8(10)11/h10H,3-9H2,1-2H3,(H,12,13);1-7H2,(H,10,11)
InChIKeyGXZVGXOFZLPGGP-UHFFFAOYSA-N
MW409.41 g/mol
LogP6.26
Rot. Bonds15

About 8-bromooctanoic acid;3-butylheptanoic acid

8-bromooctanoic acid;3-butylheptanoic acid (PubChem CID 175510905) has the molecular formula C19H37BrO4 and a molecular weight of 409.41 g/mol. Its IUPAC name is 8-bromooctanoic acid;3-butylheptanoic acid.

Molecular Properties

Compound Name8-bromooctanoic acid;3-butylheptanoic acid
PubChem CID175510905
Molecular FormulaC19H37BrO4
Molecular Weight409.41 g/mol
Exact Mass408.19
IUPAC Name8-bromooctanoic acid;3-butylheptanoic acid
SMILESCCCCC(CCCC)CC(=O)O.O=C(O)CCCCCCCBr
InChIInChI=1S/C11H22O2.C8H15BrO2/c1-3-5-7-10(8-6-4-2)9-11(12)13;9-7-5-3-1-2-4-6-8(10)11/h10H,3-9H2,1-2H3,(H,12,13);1-7H2,(H,10,11)
InChIKeyGXZVGXOFZLPGGP-UHFFFAOYSA-N
XLogP6.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.41
LogP ≤ 56.26
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'}

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Related Compounds

8-bromooctanoic acid;1-fluoropentan-1-ol
CID 175561533
3-tetradecyloctadecanoic acid
CID 18954670
23-pentylpentatetracontanedioic acid
CID 141048477
10-hexyloctadecanoic acid
CID 91174619
3-heptylpentanedioic acid
CID 14574131
decanedioic acid;bis(2-ethylhexan-1-ol)
CID 161114783
ethane;bis(tetradecanoic acid)
CID 160722701
6-bromohexanoic acid;2-hexyloctan-1-ol;2-hexyloctyl 6-bromohexanoate
CID 165058234
(9S,10R)-9,10-dibromooctadecanoic acid
CID 71775444
(6S,7R)-6,7-dibromooctadecanoic acid
CID 98093279
9-ethyloctadecanoic acid
CID 11045212
7-ethyldodecanoic acid
CID 5282689

Frequently Asked Questions

What is the IUPAC name of 8-bromooctanoic acid;3-butylheptanoic acid?
The IUPAC name of 8-bromooctanoic acid;3-butylheptanoic acid (CID 175510905) is 8-bromooctanoic acid;3-butylheptanoic acid.
What is the SMILES notation for 8-bromooctanoic acid;3-butylheptanoic acid?
The canonical SMILES for 8-bromooctanoic acid;3-butylheptanoic acid is CCCCC(CCCC)CC(=O)O.O=C(O)CCCCCCCBr.
What is the InChIKey of 8-bromooctanoic acid;3-butylheptanoic acid?
The InChIKey is GXZVGXOFZLPGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2.C8H15BrO2/c1-3-5-7-10(8-6-4-2)9-11(12)13;9-7-5-3-1-2-4-6-8(10)11/h10H,3-9H2,1-2H3,(H,12,13);1-7H2,(H,10,11).
What are the key properties of 8-bromooctanoic acid;3-butylheptanoic acid?
8-bromooctanoic acid;3-butylheptanoic acid has a molecular weight of 409.41 g/mol, XLogP of 6.26, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromooctanoic acid;3-butylheptanoic acid is sourced from PubChem (CID 175510905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).