hexane-1,6-diol;propanoic acid

C12H26O6 — CID 87606628

IUPAChexane-1,6-diol;propanoic acid
SMILESCCC(=O)O.CCC(=O)O.OCCCCCCO
InChIInChI=1S/C6H14O2.2C3H6O2/c7-5-3-1-2-4-6-8;2*1-2-3(4)5/h7-8H,1-6H2;2*2H2,1H3,(H,4,5)
InChIKeyGIKUPWPJTFSPCK-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.49
Rot. Bonds7

About hexane-1,6-diol;propanoic acid

hexane-1,6-diol;propanoic acid (PubChem CID 87606628) has the molecular formula C12H26O6 and a molecular weight of 266.33 g/mol. Its IUPAC name is hexane-1,6-diol;propanoic acid.

Molecular Properties

Compound Namehexane-1,6-diol;propanoic acid
PubChem CID87606628
Molecular FormulaC12H26O6
Molecular Weight266.33 g/mol
Exact Mass266.17
IUPAC Namehexane-1,6-diol;propanoic acid
SMILESCCC(=O)O.CCC(=O)O.OCCCCCCO
InChIInChI=1S/C6H14O2.2C3H6O2/c7-5-3-1-2-4-6-8;2*1-2-3(4)5/h7-8H,1-6H2;2*2H2,1H3,(H,4,5)
InChIKeyGIKUPWPJTFSPCK-UHFFFAOYSA-N
XLogP1.49
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.49
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

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CID 175109427
octadecan-1-ol;propanoic acid
CID 158858583
propanoic acid;(Z)-tetradec-9-en-1-ol
CID 175420248
5-hydroxypentanoate;propanoic acid
CID 91421786
carbonic acid;pentane-1,5-diol
CID 175517734
carbonic acid;decane-1,10-diol
CID 174976292
butanedioic acid;octadecan-1-ol
CID 174509049
hexane-1,5-diol;propanoic acid
CID 175133260
decane;propanoic acid
CID 158826686
butane-1,4-diol;butanoic acid
CID 86642179
ethane;6-hydroxyhexanoic acid
CID 87459132
18-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989364

Frequently Asked Questions

What is the IUPAC name of hexane-1,6-diol;propanoic acid?
The IUPAC name of hexane-1,6-diol;propanoic acid (CID 87606628) is hexane-1,6-diol;propanoic acid.
What is the SMILES notation for hexane-1,6-diol;propanoic acid?
The canonical SMILES for hexane-1,6-diol;propanoic acid is CCC(=O)O.CCC(=O)O.OCCCCCCO.
What is the InChIKey of hexane-1,6-diol;propanoic acid?
The InChIKey is GIKUPWPJTFSPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.2C3H6O2/c7-5-3-1-2-4-6-8;2*1-2-3(4)5/h7-8H,1-6H2;2*2H2,1H3,(H,4,5).
What are the key properties of hexane-1,6-diol;propanoic acid?
hexane-1,6-diol;propanoic acid has a molecular weight of 266.33 g/mol, XLogP of 1.49, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,6-diol;propanoic acid is sourced from PubChem (CID 87606628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).