hexanedioic acid;hexane-1,1,5,6-tetrol

C12H24O8 — CID 19990329

IUPAChexanedioic acid;hexane-1,1,5,6-tetrol
SMILESO=C(O)CCCCC(=O)O.OCC(O)CCCC(O)O
InChIInChI=1S/C6H14O4.C6H10O4/c7-4-5(8)2-1-3-6(9)10;7-5(8)3-1-2-4-6(9)10/h5-10H,1-4H2;1-4H2,(H,7,8)(H,9,10)
InChIKeyPQCWCVJNVIANFV-UHFFFAOYSA-N
MW296.32 g/mol
LogP-0.46
Rot. Bonds10

About hexanedioic acid;hexane-1,1,5,6-tetrol

hexanedioic acid;hexane-1,1,5,6-tetrol (PubChem CID 19990329) has the molecular formula C12H24O8 and a molecular weight of 296.32 g/mol. Its IUPAC name is hexanedioic acid;hexane-1,1,5,6-tetrol.

Molecular Properties

Compound Namehexanedioic acid;hexane-1,1,5,6-tetrol
PubChem CID19990329
Molecular FormulaC12H24O8
Molecular Weight296.32 g/mol
Exact Mass296.15
IUPAC Namehexanedioic acid;hexane-1,1,5,6-tetrol
SMILESO=C(O)CCCCC(=O)O.OCC(O)CCCC(O)O
InChIInChI=1S/C6H14O4.C6H10O4/c7-4-5(8)2-1-3-6(9)10;7-5(8)3-1-2-4-6(9)10/h5-10H,1-4H2;1-4H2,(H,7,8)(H,9,10)
InChIKeyPQCWCVJNVIANFV-UHFFFAOYSA-N
XLogP-0.46
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.32
LogP ≤ 5-0.46
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

18,19-dihydroxynonadecanoic acid
CID 87167042
5,6-dihydroxyhexanoic acid
CID 15140307
(5S)-5,6-dihydroxyhexanoic acid
CID 88918822
decanedioic acid;hexakis(propane-1,2,3-triol)
CID 157296752
5,5-dihydroxypentanoic acid
CID 57194054
decane-1,2-diol;decanoic acid
CID 174865520
20,21-dihydroxyhenicosa-9,12-dienoic acid
CID 158956400
5-hydroxytridecanedioic acid
CID 139805426
tetrakis(hexanoic acid);bis(propane-1,2,3-triol)
CID 173047943
(9S)-9,18-dihydroxyoctadecanoic acid
CID 163000133
3-hydroxyoctanedioic acid
CID 22328017
(Z)-20,21-dihydroxyhenicos-9-enoic acid;(Z)-octadec-9-enoic acid
CID 158902601

Frequently Asked Questions

What is the IUPAC name of hexanedioic acid;hexane-1,1,5,6-tetrol?
The IUPAC name of hexanedioic acid;hexane-1,1,5,6-tetrol (CID 19990329) is hexanedioic acid;hexane-1,1,5,6-tetrol.
What is the SMILES notation for hexanedioic acid;hexane-1,1,5,6-tetrol?
The canonical SMILES for hexanedioic acid;hexane-1,1,5,6-tetrol is O=C(O)CCCCC(=O)O.OCC(O)CCCC(O)O.
What is the InChIKey of hexanedioic acid;hexane-1,1,5,6-tetrol?
The InChIKey is PQCWCVJNVIANFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4.C6H10O4/c7-4-5(8)2-1-3-6(9)10;7-5(8)3-1-2-4-6(9)10/h5-10H,1-4H2;1-4H2,(H,7,8)(H,9,10).
What are the key properties of hexanedioic acid;hexane-1,1,5,6-tetrol?
hexanedioic acid;hexane-1,1,5,6-tetrol has a molecular weight of 296.32 g/mol, XLogP of -0.46, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioic acid;hexane-1,1,5,6-tetrol is sourced from PubChem (CID 19990329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).