butane-1,1-diol;ethane-1,2-diol;hexanedioic acid;hexane-1,1-diol

C18H40O10 — CID 175065137

IUPACbutane-1,1-diol;ethane-1,2-diol;hexanedioic acid;hexane-1,1-diol
SMILESCCCC(O)O.CCCCCC(O)O.O=C(O)CCCCC(=O)O.OCCO
InChIInChI=1S/C6H10O4.C6H14O2.C4H10O2.C2H6O2/c7-5(8)3-1-2-4-6(9)10;1-2-3-4-5-6(7)8;1-2-3-4(5)6;3-1-2-4/h1-4H2,(H,7,8)(H,9,10);6-8H,2-5H2,1H3;4-6H,2-3H2,1H3;3-4H,1-2H2
InChIKeyJQPMUHKYSKBMOB-UHFFFAOYSA-N
MW416.51 g/mol
LogP0.66
Rot. Bonds12

About butane-1,1-diol;ethane-1,2-diol;hexanedioic acid;hexane-1,1-diol

butane-1,1-diol;ethane-1,2-diol;hexanedioic acid;hexane-1,1-diol (PubChem CID 175065137) has the molecular formula C18H40O10 and a molecular weight of 416.51 g/mol. Its IUPAC name is butane-1,1-diol;ethane-1,2-diol;hexanedioic acid;hexane-1,1-diol.

Molecular Properties

Compound Namebutane-1,1-diol;ethane-1,2-diol;hexanedioic acid;hexane-1,1-diol
PubChem CID175065137
Molecular FormulaC18H40O10
Molecular Weight416.51 g/mol
Exact Mass416.26
IUPAC Namebutane-1,1-diol;ethane-1,2-diol;hexanedioic acid;hexane-1,1-diol
SMILESCCCC(O)O.CCCCCC(O)O.O=C(O)CCCCC(=O)O.OCCO
InChIInChI=1S/C6H10O4.C6H14O2.C4H10O2.C2H6O2/c7-5(8)3-1-2-4-6(9)10;1-2-3-4-5-6(7)8;1-2-3-4(5)6;3-1-2-4/h1-4H2,(H,7,8)(H,9,10);6-8H,2-5H2,1H3;4-6H,2-3H2,1H3;3-4H,1-2H2
InChIKeyJQPMUHKYSKBMOB-UHFFFAOYSA-N
XLogP0.66
TPSA195.98 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 50.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

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;bis(hexadecanoic acid)
CID 121387984
(E)-but-2-enedioic acid;hexanedioic acid;bis(hexane-1,1-diol)
CID 175247790
ethane-1,2-diol;12-methyloctadecanoic acid
CID 174615141
butanedioic acid;butane-1,4-diol;pentane-1,1-diol
CID 158790741
butanedioic acid;decanoic acid;ethane-1,2-diol
CID 174941977
bis(heptanoic acid);hexane-1,5-diol
CID 87588031
9-hydroxyhexacosanoic acid
CID 169277002
14-hydroxypentacosanoic acid
CID 169276940

Frequently Asked Questions

What is the IUPAC name of butane-1,1-diol;ethane-1,2-diol;hexanedioic acid;hexane-1,1-diol?
The IUPAC name of butane-1,1-diol;ethane-1,2-diol;hexanedioic acid;hexane-1,1-diol (CID 175065137) is butane-1,1-diol;ethane-1,2-diol;hexanedioic acid;hexane-1,1-diol.
What is the SMILES notation for butane-1,1-diol;ethane-1,2-diol;hexanedioic acid;hexane-1,1-diol?
The canonical SMILES for butane-1,1-diol;ethane-1,2-diol;hexanedioic acid;hexane-1,1-diol is CCCC(O)O.CCCCCC(O)O.O=C(O)CCCCC(=O)O.OCCO.
What is the InChIKey of butane-1,1-diol;ethane-1,2-diol;hexanedioic acid;hexane-1,1-diol?
The InChIKey is JQPMUHKYSKBMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.C6H14O2.C4H10O2.C2H6O2/c7-5(8)3-1-2-4-6(9)10;1-2-3-4-5-6(7)8;1-2-3-4(5)6;3-1-2-4/h1-4H2,(H,7,8)(H,9,10);6-8H,2-5H2,1H3;4-6H,2-3H2,1H3;3-4H,1-2H2.
What are the key properties of butane-1,1-diol;ethane-1,2-diol;hexanedioic acid;hexane-1,1-diol?
butane-1,1-diol;ethane-1,2-diol;hexanedioic acid;hexane-1,1-diol has a molecular weight of 416.51 g/mol, XLogP of 0.66, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1-diol;ethane-1,2-diol;hexanedioic acid;hexane-1,1-diol is sourced from PubChem (CID 175065137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).