butanedioic acid;decanoic acid;ethane-1,2-diol

C16H32O8 — CID 174941977

IUPACbutanedioic acid;decanoic acid;ethane-1,2-diol
SMILESCCCCCCCCCC(=O)O.O=C(O)CCC(=O)O.OCCO
InChIInChI=1S/C10H20O2.C4H6O4.C2H6O2/c1-2-3-4-5-6-7-8-9-10(11)12;5-3(6)1-2-4(7)8;3-1-2-4/h2-9H2,1H3,(H,11,12);1-2H2,(H,5,6)(H,7,8);3-4H,1-2H2
InChIKeyAMSGMDCHSGVMKR-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.12
Rot. Bonds12

About butanedioic acid;decanoic acid;ethane-1,2-diol

butanedioic acid;decanoic acid;ethane-1,2-diol (PubChem CID 174941977) has the molecular formula C16H32O8 and a molecular weight of 352.42 g/mol. Its IUPAC name is butanedioic acid;decanoic acid;ethane-1,2-diol.

Molecular Properties

Compound Namebutanedioic acid;decanoic acid;ethane-1,2-diol
PubChem CID174941977
Molecular FormulaC16H32O8
Molecular Weight352.42 g/mol
Exact Mass352.21
IUPAC Namebutanedioic acid;decanoic acid;ethane-1,2-diol
SMILESCCCCCCCCCC(=O)O.O=C(O)CCC(=O)O.OCCO
InChIInChI=1S/C10H20O2.C4H6O4.C2H6O2/c1-2-3-4-5-6-7-8-9-10(11)12;5-3(6)1-2-4(7)8;3-1-2-4/h2-9H2,1H3,(H,11,12);1-2H2,(H,5,6)(H,7,8);3-4H,1-2H2
InChIKeyAMSGMDCHSGVMKR-UHFFFAOYSA-N
XLogP2.12
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethane-1,2-diol;ethene;octadecanoic acid
CID 157089161
sodium;ethane-1,2-diol;octadecanoic acid;chloride
CID 158559580
18-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989364
heptanoic acid;bis(octadecan-1-ol);octanoic acid
CID 175488622
dodecane-1,12-diol;dodecanoic acid
CID 87364102
dodecanoic acid;hexadecan-1-ol;octadecane
CID 175592035
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
(813C)octadecanoic acid
CID 171379166
decanedioic acid;docosane
CID 158450687
octane;octanoic acid
CID 88924420
henicosane;tricosanoic acid
CID 175935357

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;decanoic acid;ethane-1,2-diol?
The IUPAC name of butanedioic acid;decanoic acid;ethane-1,2-diol (CID 174941977) is butanedioic acid;decanoic acid;ethane-1,2-diol.
What is the SMILES notation for butanedioic acid;decanoic acid;ethane-1,2-diol?
The canonical SMILES for butanedioic acid;decanoic acid;ethane-1,2-diol is CCCCCCCCCC(=O)O.O=C(O)CCC(=O)O.OCCO.
What is the InChIKey of butanedioic acid;decanoic acid;ethane-1,2-diol?
The InChIKey is AMSGMDCHSGVMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.C4H6O4.C2H6O2/c1-2-3-4-5-6-7-8-9-10(11)12;5-3(6)1-2-4(7)8;3-1-2-4/h2-9H2,1H3,(H,11,12);1-2H2,(H,5,6)(H,7,8);3-4H,1-2H2.
What are the key properties of butanedioic acid;decanoic acid;ethane-1,2-diol?
butanedioic acid;decanoic acid;ethane-1,2-diol has a molecular weight of 352.42 g/mol, XLogP of 2.12, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;decanoic acid;ethane-1,2-diol is sourced from PubChem (CID 174941977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).