bis(hexanedioic acid);propane-1,1-diol

C15H28O10 — CID 157289592

IUPACbis(hexanedioic acid);propane-1,1-diol
SMILESCCC(O)O.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/2C6H10O4.C3H8O2/c2*7-5(8)3-1-2-4-6(9)10;1-2-3(4)5/h2*1-4H2,(H,7,8)(H,9,10);3-5H,2H2,1H3
InChIKeyBAQKCIWRBFNPMR-UHFFFAOYSA-N
MW368.38 g/mol
LogP1.14
Rot. Bonds11

About bis(hexanedioic acid);propane-1,1-diol

bis(hexanedioic acid);propane-1,1-diol (PubChem CID 157289592) has the molecular formula C15H28O10 and a molecular weight of 368.38 g/mol. Its IUPAC name is bis(hexanedioic acid);propane-1,1-diol.

Molecular Properties

Compound Namebis(hexanedioic acid);propane-1,1-diol
PubChem CID157289592
Molecular FormulaC15H28O10
Molecular Weight368.38 g/mol
Exact Mass368.17
IUPAC Namebis(hexanedioic acid);propane-1,1-diol
SMILESCCC(O)O.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/2C6H10O4.C3H8O2/c2*7-5(8)3-1-2-4-6(9)10;1-2-3(4)5/h2*1-4H2,(H,7,8)(H,9,10);3-5H,2H2,1H3
InChIKeyBAQKCIWRBFNPMR-UHFFFAOYSA-N
XLogP1.14
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.38
LogP ≤ 51.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

octadecanoic acid;propane-1,1-diol
CID 87098622
ethane-1,1-diol;hexanedioic acid
CID 160553867
27-hydroxynonacosanoic acid
CID 169277027
alumane;tris(butan-2-ol);hexanoic acid
CID 173138466
15-hydroxyheptadecanoic acid
CID 14454507
(5R)-5-hydroxyheptanoic acid
CID 14029725
decanedioic acid;tetradecane-1,1-diol
CID 175902897
(19R,20R)-19,20-dihydroxydocosanoic acid
CID 131704445
dodecane-1,1-diol;hexanedioic acid
CID 160695318
hexane-1,1-diol;tetradecanedioic acid
CID 175798727
dodecane-1,1-diol;bis(dodecanoic acid)
CID 121388000
butane-1,1-diol;bis(hexadecanoic acid)
CID 121387984

Frequently Asked Questions

What is the IUPAC name of bis(hexanedioic acid);propane-1,1-diol?
The IUPAC name of bis(hexanedioic acid);propane-1,1-diol (CID 157289592) is bis(hexanedioic acid);propane-1,1-diol.
What is the SMILES notation for bis(hexanedioic acid);propane-1,1-diol?
The canonical SMILES for bis(hexanedioic acid);propane-1,1-diol is CCC(O)O.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O.
What is the InChIKey of bis(hexanedioic acid);propane-1,1-diol?
The InChIKey is BAQKCIWRBFNPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10O4.C3H8O2/c2*7-5(8)3-1-2-4-6(9)10;1-2-3(4)5/h2*1-4H2,(H,7,8)(H,9,10);3-5H,2H2,1H3.
What are the key properties of bis(hexanedioic acid);propane-1,1-diol?
bis(hexanedioic acid);propane-1,1-diol has a molecular weight of 368.38 g/mol, XLogP of 1.14, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hexanedioic acid);propane-1,1-diol is sourced from PubChem (CID 157289592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).