butane-1,1-diol;1,6-dioxecane-2,5-dione;hexanedioic acid

C18H32O10 — CID 174974805

IUPACbutane-1,1-diol;1,6-dioxecane-2,5-dione;hexanedioic acid
SMILESCCCC(O)O.O=C(O)CCCCC(=O)O.O=C1CCC(=O)OCCCCO1
InChIInChI=1S/C8H12O4.C6H10O4.C4H10O2/c9-7-3-4-8(10)12-6-2-1-5-11-7;7-5(8)3-1-2-4-6(9)10;1-2-3-4(5)6/h1-6H2;1-4H2,(H,7,8)(H,9,10);4-6H,2-3H2,1H3
InChIKeyNEEGCRIHDCYOCT-UHFFFAOYSA-N
MW408.44 g/mol
LogP1.46
Rot. Bonds7

About butane-1,1-diol;1,6-dioxecane-2,5-dione;hexanedioic acid

butane-1,1-diol;1,6-dioxecane-2,5-dione;hexanedioic acid (PubChem CID 174974805) has the molecular formula C18H32O10 and a molecular weight of 408.44 g/mol. Its IUPAC name is butane-1,1-diol;1,6-dioxecane-2,5-dione;hexanedioic acid.

Molecular Properties

Compound Namebutane-1,1-diol;1,6-dioxecane-2,5-dione;hexanedioic acid
PubChem CID174974805
Molecular FormulaC18H32O10
Molecular Weight408.44 g/mol
Exact Mass408.20
IUPAC Namebutane-1,1-diol;1,6-dioxecane-2,5-dione;hexanedioic acid
SMILESCCCC(O)O.O=C(O)CCCCC(=O)O.O=C1CCC(=O)OCCCCO1
InChIInChI=1S/C8H12O4.C6H10O4.C4H10O2/c9-7-3-4-8(10)12-6-2-1-5-11-7;7-5(8)3-1-2-4-6(9)10;1-2-3-4(5)6/h1-6H2;1-4H2,(H,7,8)(H,9,10);4-6H,2-3H2,1H3
InChIKeyNEEGCRIHDCYOCT-UHFFFAOYSA-N
XLogP1.46
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 51.46
H-Bond Donors ≤ 54
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

butane-1,1-diol;bis(hexadecanoic acid)
CID 121387984
oxolan-2-one;12-(oxomethylidene)octadecanoic acid
CID 159831329
butanedioic acid;oxepan-2-one
CID 70165852
cyclobutanone;undecanoic acid
CID 53445946
butane-1,1-diol;ethane-1,2-diol;hexanedioic acid;hexane-1,1-diol
CID 175065137
dodecane-1,1-diol;hexanedioic acid
CID 160695318
dodecane-1,1-diol;bis(dodecanoic acid)
CID 121388000
hexane-1,1-diol;tetradecanedioic acid
CID 175798727
decanedioic acid;tetradecane-1,1-diol
CID 175902897
butanoic acid;10,12-dimethylhenicosan-11-one;ethyl decanoate;oxolan-2-one
CID 174546976
(2R)-2-hydroxypropanoic acid;oxepan-2-one
CID 161386618
dioxane;undecanoic acid
CID 174785577

Frequently Asked Questions

What is the IUPAC name of butane-1,1-diol;1,6-dioxecane-2,5-dione;hexanedioic acid?
The IUPAC name of butane-1,1-diol;1,6-dioxecane-2,5-dione;hexanedioic acid (CID 174974805) is butane-1,1-diol;1,6-dioxecane-2,5-dione;hexanedioic acid.
What is the SMILES notation for butane-1,1-diol;1,6-dioxecane-2,5-dione;hexanedioic acid?
The canonical SMILES for butane-1,1-diol;1,6-dioxecane-2,5-dione;hexanedioic acid is CCCC(O)O.O=C(O)CCCCC(=O)O.O=C1CCC(=O)OCCCCO1.
What is the InChIKey of butane-1,1-diol;1,6-dioxecane-2,5-dione;hexanedioic acid?
The InChIKey is NEEGCRIHDCYOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.C6H10O4.C4H10O2/c9-7-3-4-8(10)12-6-2-1-5-11-7;7-5(8)3-1-2-4-6(9)10;1-2-3-4(5)6/h1-6H2;1-4H2,(H,7,8)(H,9,10);4-6H,2-3H2,1H3.
What are the key properties of butane-1,1-diol;1,6-dioxecane-2,5-dione;hexanedioic acid?
butane-1,1-diol;1,6-dioxecane-2,5-dione;hexanedioic acid has a molecular weight of 408.44 g/mol, XLogP of 1.46, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1-diol;1,6-dioxecane-2,5-dione;hexanedioic acid is sourced from PubChem (CID 174974805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).