6-[2,4-bis(5-carboxypentyl)bismet-3-yl]hexanoic acid

C21H33BiO6 — CID 175810439

IUPAC6-[2,4-bis(5-carboxypentyl)bismet-3-yl]hexanoic acid
SMILESO=C(O)CCCCCC1=[Bi]C(CCCCCC(=O)O)=C1CCCCCC(=O)O
InChIInChI=1S/C21H33O6.Bi/c22-19(23)15-9-3-1-6-12-18(14-8-5-11-17-21(26)27)13-7-2-4-10-16-20(24)25;/h1-11,14-17H2,(H,22,23)(H,24,25)(H,26,27);
InChIKeySSBXSOBTQMVOSL-UHFFFAOYSA-N
MW590.47 g/mol
LogP4.24
Rot. Bonds18

About 6-[2,4-bis(5-carboxypentyl)bismet-3-yl]hexanoic acid

6-[2,4-bis(5-carboxypentyl)bismet-3-yl]hexanoic acid (PubChem CID 175810439) has the molecular formula C21H33BiO6 and a molecular weight of 590.47 g/mol. Its IUPAC name is 6-[2,4-bis(5-carboxypentyl)bismet-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2,4-bis(5-carboxypentyl)bismet-3-yl]hexanoic acid
PubChem CID175810439
Molecular FormulaC21H33BiO6
Molecular Weight590.47 g/mol
Exact Mass590.21
IUPAC Name6-[2,4-bis(5-carboxypentyl)bismet-3-yl]hexanoic acid
SMILESO=C(O)CCCCCC1=[Bi]C(CCCCCC(=O)O)=C1CCCCCC(=O)O
InChIInChI=1S/C21H33O6.Bi/c22-19(23)15-9-3-1-6-12-18(14-8-5-11-17-21(26)27)13-7-2-4-10-16-20(24)25;/h1-11,14-17H2,(H,22,23)(H,24,25)(H,26,27);
InChIKeySSBXSOBTQMVOSL-UHFFFAOYSA-N
XLogP4.24
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.47
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
11-(3-oxocyclopropen-1-yl)undecanoic acid
CID 10243288
carbonic acid;decanedioic acid
CID 159592525
gold;heptanedioic acid
CID 174896169

Frequently Asked Questions

What is the IUPAC name of 6-[2,4-bis(5-carboxypentyl)bismet-3-yl]hexanoic acid?
The IUPAC name of 6-[2,4-bis(5-carboxypentyl)bismet-3-yl]hexanoic acid (CID 175810439) is 6-[2,4-bis(5-carboxypentyl)bismet-3-yl]hexanoic acid.
What is the SMILES notation for 6-[2,4-bis(5-carboxypentyl)bismet-3-yl]hexanoic acid?
The canonical SMILES for 6-[2,4-bis(5-carboxypentyl)bismet-3-yl]hexanoic acid is O=C(O)CCCCCC1=[Bi]C(CCCCCC(=O)O)=C1CCCCCC(=O)O.
What is the InChIKey of 6-[2,4-bis(5-carboxypentyl)bismet-3-yl]hexanoic acid?
The InChIKey is SSBXSOBTQMVOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33O6.Bi/c22-19(23)15-9-3-1-6-12-18(14-8-5-11-17-21(26)27)13-7-2-4-10-16-20(24)25;/h1-11,14-17H2,(H,22,23)(H,24,25)(H,26,27);.
What are the key properties of 6-[2,4-bis(5-carboxypentyl)bismet-3-yl]hexanoic acid?
6-[2,4-bis(5-carboxypentyl)bismet-3-yl]hexanoic acid has a molecular weight of 590.47 g/mol, XLogP of 4.24, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,4-bis(5-carboxypentyl)bismet-3-yl]hexanoic acid is sourced from PubChem (CID 175810439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).