hexane-1,1-diol;bis(pent-4-ynoic acid)

C16H26O6 — CID 87989785

IUPAChexane-1,1-diol;bis(pent-4-ynoic acid)
SMILESC#CCCC(=O)O.C#CCCC(=O)O.CCCCCC(O)O
InChIInChI=1S/C6H14O2.2C5H6O2/c1-2-3-4-5-6(7)8;2*1-2-3-4-5(6)7/h6-8H,2-5H2,1H3;2*1H,3-4H2,(H,6,7)
InChIKeySLXDXDFFEIDAGT-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.85
Rot. Bonds8

About hexane-1,1-diol;bis(pent-4-ynoic acid)

hexane-1,1-diol;bis(pent-4-ynoic acid) (PubChem CID 87989785) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is hexane-1,1-diol;bis(pent-4-ynoic acid).

Molecular Properties

Compound Namehexane-1,1-diol;bis(pent-4-ynoic acid)
PubChem CID87989785
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Namehexane-1,1-diol;bis(pent-4-ynoic acid)
SMILESC#CCCC(=O)O.C#CCCC(=O)O.CCCCCC(O)O
InChIInChI=1S/C6H14O2.2C5H6O2/c1-2-3-4-5-6(7)8;2*1-2-3-4-5(6)7/h6-8H,2-5H2,1H3;2*1H,3-4H2,(H,6,7)
InChIKeySLXDXDFFEIDAGT-UHFFFAOYSA-N
XLogP1.85
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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
butane-1,1-diol;ethane-1,2-diol;hexanedioic acid;hexane-1,1-diol
CID 175065137
(E)-but-2-enedioic acid;hexanedioic acid;bis(hexane-1,1-diol)
CID 175247790
(7S,8S)-7,8-dihydroxytetradecanoic acid
CID 101332605
5,6-dihydroxyoctadecanoic acid
CID 5282926
butane-1,1-diol;bis(hexadecanoic acid)
CID 121387984
hexane-1,1-diol carbonate
CID 22286932
hexane-1,1-diol;bis(3-oxobutanoic acid)
CID 87268743
butanedioic acid;butane-1,4-diol;pentane-1,1-diol
CID 158790741

Frequently Asked Questions

What is the IUPAC name of hexane-1,1-diol;bis(pent-4-ynoic acid)?
The IUPAC name of hexane-1,1-diol;bis(pent-4-ynoic acid) (CID 87989785) is hexane-1,1-diol;bis(pent-4-ynoic acid).
What is the SMILES notation for hexane-1,1-diol;bis(pent-4-ynoic acid)?
The canonical SMILES for hexane-1,1-diol;bis(pent-4-ynoic acid) is C#CCCC(=O)O.C#CCCC(=O)O.CCCCCC(O)O.
What is the InChIKey of hexane-1,1-diol;bis(pent-4-ynoic acid)?
The InChIKey is SLXDXDFFEIDAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.2C5H6O2/c1-2-3-4-5-6(7)8;2*1-2-3-4-5(6)7/h6-8H,2-5H2,1H3;2*1H,3-4H2,(H,6,7).
What are the key properties of hexane-1,1-diol;bis(pent-4-ynoic acid)?
hexane-1,1-diol;bis(pent-4-ynoic acid) has a molecular weight of 314.38 g/mol, XLogP of 1.85, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,1-diol;bis(pent-4-ynoic acid) is sourced from PubChem (CID 87989785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).