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

C18H34O10 — CID 159262275

IUPACbis(hexanedioic acid);hexane-1,5-diol
SMILESCC(O)CCCCO.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/2C6H10O4.C6H14O2/c2*7-5(8)3-1-2-4-6(9)10;1-6(8)4-2-3-5-7/h2*1-4H2,(H,7,8)(H,9,10);6-8H,2-5H2,1H3
InChIKeyKWQWQPLQZLGKCL-UHFFFAOYSA-N
MW410.46 g/mol
LogP1.96
Rot. Bonds14

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

bis(hexanedioic acid);hexane-1,5-diol (PubChem CID 159262275) has the molecular formula C18H34O10 and a molecular weight of 410.46 g/mol. Its IUPAC name is bis(hexanedioic acid);hexane-1,5-diol.

Molecular Properties

Compound Namebis(hexanedioic acid);hexane-1,5-diol
PubChem CID159262275
Molecular FormulaC18H34O10
Molecular Weight410.46 g/mol
Exact Mass410.22
IUPAC Namebis(hexanedioic acid);hexane-1,5-diol
SMILESCC(O)CCCCO.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/2C6H10O4.C6H14O2/c2*7-5(8)3-1-2-4-6(9)10;1-6(8)4-2-3-5-7/h2*1-4H2,(H,7,8)(H,9,10);6-8H,2-5H2,1H3
InChIKeyKWQWQPLQZLGKCL-UHFFFAOYSA-N
XLogP1.96
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.46
LogP ≤ 51.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(heptanoic acid);hexane-1,5-diol
CID 87588031
20-hydroxyhenicosanoic acid
CID 19591814
19-hydroxyicosanoic acid
CID 14535566
hexane-1,5-diol;propanoic acid
CID 175133260
hexanedioic acid;hexane-2,5-diol
CID 160536258
decanedioic acid;bis(6-methylheptan-1-ol)
CID 175516385
3-hydroxybutanoic acid;4-hydroxybutanoic acid;5-hydroxypentanoic acid
CID 175190112
(9R,10R)-9,10,16-trihydroxyhexadecanoic acid
CID 7060884
(9S,10S)-9,10,16-trihydroxyhexadecanoic acid
CID 7269318
(9S)-9,18-dihydroxyoctadecanoic acid
CID 163000133
(10S)-undecane-1,10-diol
CID 129382222
henicosane-1,20-diol
CID 86247204

Frequently Asked Questions

What is the IUPAC name of bis(hexanedioic acid);hexane-1,5-diol?
The IUPAC name of bis(hexanedioic acid);hexane-1,5-diol (CID 159262275) is bis(hexanedioic acid);hexane-1,5-diol.
What is the SMILES notation for bis(hexanedioic acid);hexane-1,5-diol?
The canonical SMILES for bis(hexanedioic acid);hexane-1,5-diol is CC(O)CCCCO.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O.
What is the InChIKey of bis(hexanedioic acid);hexane-1,5-diol?
The InChIKey is KWQWQPLQZLGKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10O4.C6H14O2/c2*7-5(8)3-1-2-4-6(9)10;1-6(8)4-2-3-5-7/h2*1-4H2,(H,7,8)(H,9,10);6-8H,2-5H2,1H3.
What are the key properties of bis(hexanedioic acid);hexane-1,5-diol?
bis(hexanedioic acid);hexane-1,5-diol has a molecular weight of 410.46 g/mol, XLogP of 1.96, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hexanedioic acid);hexane-1,5-diol is sourced from PubChem (CID 159262275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).