bis(butane-1,1,1-triol);heptanoic acid

C15H34O8 — CID 174770865

IUPACbis(butane-1,1,1-triol);heptanoic acid
SMILESCCCC(O)(O)O.CCCC(O)(O)O.CCCCCCC(=O)O
InChIInChI=1S/C7H14O2.2C4H10O3/c1-2-3-4-5-6-7(8)9;2*1-2-3-4(5,6)7/h2-6H2,1H3,(H,8,9);2*5-7H,2-3H2,1H3
InChIKeyNLJWYJAFNDNWLZ-UHFFFAOYSA-N
MW342.43 g/mol
LogP0.88
Rot. Bonds9

About bis(butane-1,1,1-triol);heptanoic acid

bis(butane-1,1,1-triol);heptanoic acid (PubChem CID 174770865) has the molecular formula C15H34O8 and a molecular weight of 342.43 g/mol. Its IUPAC name is bis(butane-1,1,1-triol);heptanoic acid.

Molecular Properties

Compound Namebis(butane-1,1,1-triol);heptanoic acid
PubChem CID174770865
Molecular FormulaC15H34O8
Molecular Weight342.43 g/mol
Exact Mass342.23
IUPAC Namebis(butane-1,1,1-triol);heptanoic acid
SMILESCCCC(O)(O)O.CCCC(O)(O)O.CCCCCCC(=O)O
InChIInChI=1S/C7H14O2.2C4H10O3/c1-2-3-4-5-6-7(8)9;2*1-2-3-4(5,6)7/h2-6H2,1H3,(H,8,9);2*5-7H,2-3H2,1H3
InChIKeyNLJWYJAFNDNWLZ-UHFFFAOYSA-N
XLogP0.88
TPSA158.68 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.43
LogP ≤ 50.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

calcium;hydride;tritriacontanoic acid
CID 173321714
calcium;hydride;nonacosanoic acid
CID 173321722
hexadecanoic acid;propan-2-one
CID 87722461
decanoic acid;propan-2-one
CID 158596023
calcium;hydride;bis(octanoic acid)
CID 174951959
calcium;dodecanoic acid;hydride
CID 172998116
docosanoic acid;tetradecane
CID 157248197
dodecanoic acid
CID 158187269
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096

Frequently Asked Questions

What is the IUPAC name of bis(butane-1,1,1-triol);heptanoic acid?
The IUPAC name of bis(butane-1,1,1-triol);heptanoic acid (CID 174770865) is bis(butane-1,1,1-triol);heptanoic acid.
What is the SMILES notation for bis(butane-1,1,1-triol);heptanoic acid?
The canonical SMILES for bis(butane-1,1,1-triol);heptanoic acid is CCCC(O)(O)O.CCCC(O)(O)O.CCCCCCC(=O)O.
What is the InChIKey of bis(butane-1,1,1-triol);heptanoic acid?
The InChIKey is NLJWYJAFNDNWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.2C4H10O3/c1-2-3-4-5-6-7(8)9;2*1-2-3-4(5,6)7/h2-6H2,1H3,(H,8,9);2*5-7H,2-3H2,1H3.
What are the key properties of bis(butane-1,1,1-triol);heptanoic acid?
bis(butane-1,1,1-triol);heptanoic acid has a molecular weight of 342.43 g/mol, XLogP of 0.88, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butane-1,1,1-triol);heptanoic acid is sourced from PubChem (CID 174770865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).