bis(heptanoic acid);hexane-1,5-diol

C20H42O6 — CID 87588031

IUPACbis(heptanoic acid);hexane-1,5-diol
SMILESCC(O)CCCCO.CCCCCCC(=O)O.CCCCCCC(=O)O
InChIInChI=1S/2C7H14O2.C6H14O2/c2*1-2-3-4-5-6-7(8)9;1-6(8)4-2-3-5-7/h2*2-6H2,1H3,(H,8,9);6-8H,2-5H2,1H3
InChIKeyZMTIUXLDKMPMRE-UHFFFAOYSA-N
MW378.55 g/mol
LogP4.61
Rot. Bonds14

About bis(heptanoic acid);hexane-1,5-diol

bis(heptanoic acid);hexane-1,5-diol (PubChem CID 87588031) has the molecular formula C20H42O6 and a molecular weight of 378.55 g/mol. Its IUPAC name is bis(heptanoic acid);hexane-1,5-diol.

Molecular Properties

Compound Namebis(heptanoic acid);hexane-1,5-diol
PubChem CID87588031
Molecular FormulaC20H42O6
Molecular Weight378.55 g/mol
Exact Mass378.30
IUPAC Namebis(heptanoic acid);hexane-1,5-diol
SMILESCC(O)CCCCO.CCCCCCC(=O)O.CCCCCCC(=O)O
InChIInChI=1S/2C7H14O2.C6H14O2/c2*1-2-3-4-5-6-7(8)9;1-6(8)4-2-3-5-7/h2*2-6H2,1H3,(H,8,9);6-8H,2-5H2,1H3
InChIKeyZMTIUXLDKMPMRE-UHFFFAOYSA-N
XLogP4.61
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(hexanedioic acid);hexane-1,5-diol
CID 159262275
butane-1,3-diol;bis(octadecanoic acid)
CID 161005414
18-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989364
dodecanoic acid;hexadecan-1-ol;octadecane
CID 175592035
heptanoic acid;bis(octadecan-1-ol);octanoic acid
CID 175488622
20-hydroxyhenicosanoic acid
CID 19591814
19-hydroxyicosanoic acid
CID 14535566
dodecane-1,12-diol;dodecanoic acid
CID 87364102
tris(decanoic acid);propane-1,2-diol
CID 159441800
octacosanoic acid;propane-1,2-diol
CID 161425866
bis(pentadecanoic acid);propane-1,2-diol
CID 121387964
ethane-1,2-diol;12-methyloctadecanoic acid
CID 174615141

Frequently Asked Questions

What is the IUPAC name of bis(heptanoic acid);hexane-1,5-diol?
The IUPAC name of bis(heptanoic acid);hexane-1,5-diol (CID 87588031) is bis(heptanoic acid);hexane-1,5-diol.
What is the SMILES notation for bis(heptanoic acid);hexane-1,5-diol?
The canonical SMILES for bis(heptanoic acid);hexane-1,5-diol is CC(O)CCCCO.CCCCCCC(=O)O.CCCCCCC(=O)O.
What is the InChIKey of bis(heptanoic acid);hexane-1,5-diol?
The InChIKey is ZMTIUXLDKMPMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H14O2.C6H14O2/c2*1-2-3-4-5-6-7(8)9;1-6(8)4-2-3-5-7/h2*2-6H2,1H3,(H,8,9);6-8H,2-5H2,1H3.
What are the key properties of bis(heptanoic acid);hexane-1,5-diol?
bis(heptanoic acid);hexane-1,5-diol has a molecular weight of 378.55 g/mol, XLogP of 4.61, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(heptanoic acid);hexane-1,5-diol is sourced from PubChem (CID 87588031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).