hexane-1,6-diol;tetradecanedioic acid

C20H40O6 — CID 158984327

IUPAChexane-1,6-diol;tetradecanedioic acid
SMILESO=C(O)CCCCCCCCCCCCC(=O)O.OCCCCCCO
InChIInChI=1S/C14H26O4.C6H14O2/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18;7-5-3-1-2-4-6-8/h1-12H2,(H,15,16)(H,17,18);7-8H,1-6H2
InChIKeyJPJPYRXBCXOCDG-UHFFFAOYSA-N
MW376.53 g/mol
LogP4.37
Rot. Bonds18

About hexane-1,6-diol;tetradecanedioic acid

hexane-1,6-diol;tetradecanedioic acid (PubChem CID 158984327) has the molecular formula C20H40O6 and a molecular weight of 376.53 g/mol. Its IUPAC name is hexane-1,6-diol;tetradecanedioic acid.

Molecular Properties

Compound Namehexane-1,6-diol;tetradecanedioic acid
PubChem CID158984327
Molecular FormulaC20H40O6
Molecular Weight376.53 g/mol
Exact Mass376.28
IUPAC Namehexane-1,6-diol;tetradecanedioic acid
SMILESO=C(O)CCCCCCCCCCCCC(=O)O.OCCCCCCO
InChIInChI=1S/C14H26O4.C6H14O2/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18;7-5-3-1-2-4-6-8/h1-12H2,(H,15,16)(H,17,18);7-8H,1-6H2
InChIKeyJPJPYRXBCXOCDG-UHFFFAOYSA-N
XLogP4.37
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 54.37
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

10-hydroxydecanoic acid
CID 138734563
38-hydroxyoctatriacontanoic acid
CID 18981443
31-hydroxyhentriacontanoic acid
CID 71339995
butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)
CID 161164712
butanedioic acid;butane-1,4-diol;decanedioic acid
CID 175347429
12-hydroxydodecanoic acid;zinc
CID 88673734
CID 162333795
CID 162333795
ethane-1,2-diol;hexanedioic acid;hexane-1,6-diol
CID 174881937
5-hydroxypentanoic acid
CID 25945
ethane;6-hydroxyhexanoic acid
CID 87459132
15-hydroxy-6-oxopentadecanoic acid
CID 154126593
lithium;hydride;5-hydroxypentanoic acid
CID 173343870

Frequently Asked Questions

What is the IUPAC name of hexane-1,6-diol;tetradecanedioic acid?
The IUPAC name of hexane-1,6-diol;tetradecanedioic acid (CID 158984327) is hexane-1,6-diol;tetradecanedioic acid.
What is the SMILES notation for hexane-1,6-diol;tetradecanedioic acid?
The canonical SMILES for hexane-1,6-diol;tetradecanedioic acid is O=C(O)CCCCCCCCCCCCC(=O)O.OCCCCCCO.
What is the InChIKey of hexane-1,6-diol;tetradecanedioic acid?
The InChIKey is JPJPYRXBCXOCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4.C6H14O2/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18;7-5-3-1-2-4-6-8/h1-12H2,(H,15,16)(H,17,18);7-8H,1-6H2.
What are the key properties of hexane-1,6-diol;tetradecanedioic acid?
hexane-1,6-diol;tetradecanedioic acid has a molecular weight of 376.53 g/mol, XLogP of 4.37, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,6-diol;tetradecanedioic acid is sourced from PubChem (CID 158984327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).