hexane-1,1-diol;bis(3-oxobutanoic acid)

C14H26O8 — CID 87268743

IUPAChexane-1,1-diol;bis(3-oxobutanoic acid)
SMILESCC(=O)CC(=O)O.CC(=O)CC(=O)O.CCCCCC(O)O
InChIInChI=1S/C6H14O2.2C4H6O3/c1-2-3-4-5-6(7)8;2*1-3(5)2-4(6)7/h6-8H,2-5H2,1H3;2*2H2,1H3,(H,6,7)
InChIKeyVBFUNYNWQPBRKR-UHFFFAOYSA-N
MW322.35 g/mol
LogP0.98
Rot. Bonds8

About hexane-1,1-diol;bis(3-oxobutanoic acid)

hexane-1,1-diol;bis(3-oxobutanoic acid) (PubChem CID 87268743) has the molecular formula C14H26O8 and a molecular weight of 322.35 g/mol. Its IUPAC name is hexane-1,1-diol;bis(3-oxobutanoic acid).

Molecular Properties

Compound Namehexane-1,1-diol;bis(3-oxobutanoic acid)
PubChem CID87268743
Molecular FormulaC14H26O8
Molecular Weight322.35 g/mol
Exact Mass322.16
IUPAC Namehexane-1,1-diol;bis(3-oxobutanoic acid)
SMILESCC(=O)CC(=O)O.CC(=O)CC(=O)O.CCCCCC(O)O
InChIInChI=1S/C6H14O2.2C4H6O3/c1-2-3-4-5-6(7)8;2*1-3(5)2-4(6)7/h6-8H,2-5H2,1H3;2*2H2,1H3,(H,6,7)
InChIKeyVBFUNYNWQPBRKR-UHFFFAOYSA-N
XLogP0.98
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dodecane-1,1-diol;hexanedioic acid
CID 160695318
hexane-1,1-diol;tetradecanedioic acid
CID 175798727
decanedioic acid;tetradecane-1,1-diol
CID 175902897
dodecane-1,1-diol;bis(dodecanoic acid)
CID 121388000
hexane-1,1-diol carbonate
CID 22286932
bis(2-methylprop-2-enoic acid);nonadecane-1,1-diol
CID 175364016
decane;dodecane-1,1-diol
CID 162011285
tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679
nonacosane-1,1-diol
CID 23066924
heptane-1,1-diol;hexane-1,1-diol
CID 161393558
2-methylidenebutanedioic acid;pentane-1,1-diol
CID 175282751
ethane-1,2-diol;hexane-1,1-diol;bis(2-methylprop-2-enoic acid)
CID 173263154

Frequently Asked Questions

What is the IUPAC name of hexane-1,1-diol;bis(3-oxobutanoic acid)?
The IUPAC name of hexane-1,1-diol;bis(3-oxobutanoic acid) (CID 87268743) is hexane-1,1-diol;bis(3-oxobutanoic acid).
What is the SMILES notation for hexane-1,1-diol;bis(3-oxobutanoic acid)?
The canonical SMILES for hexane-1,1-diol;bis(3-oxobutanoic acid) is CC(=O)CC(=O)O.CC(=O)CC(=O)O.CCCCCC(O)O.
What is the InChIKey of hexane-1,1-diol;bis(3-oxobutanoic acid)?
The InChIKey is VBFUNYNWQPBRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.2C4H6O3/c1-2-3-4-5-6(7)8;2*1-3(5)2-4(6)7/h6-8H,2-5H2,1H3;2*2H2,1H3,(H,6,7).
What are the key properties of hexane-1,1-diol;bis(3-oxobutanoic acid)?
hexane-1,1-diol;bis(3-oxobutanoic acid) has a molecular weight of 322.35 g/mol, XLogP of 0.98, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,1-diol;bis(3-oxobutanoic acid) is sourced from PubChem (CID 87268743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).