butanedioic acid;butane-1,4-diol;decanedioic acid

C18H34O10 — CID 175347429

IUPACbutanedioic acid;butane-1,4-diol;decanedioic acid
SMILESO=C(O)CCC(=O)O.O=C(O)CCCCCCCCC(=O)O.OCCCCO
InChIInChI=1S/C10H18O4.C4H6O4.C4H10O2/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;5-3(6)1-2-4(7)8;5-3-1-2-4-6/h1-8H2,(H,11,12)(H,13,14);1-2H2,(H,5,6)(H,7,8);5-6H,1-4H2
InChIKeyMFCWRBBLROSRMY-UHFFFAOYSA-N
MW410.46 g/mol
LogP1.96
Rot. Bonds15

About butanedioic acid;butane-1,4-diol;decanedioic acid

butanedioic acid;butane-1,4-diol;decanedioic acid (PubChem CID 175347429) has the molecular formula C18H34O10 and a molecular weight of 410.46 g/mol. Its IUPAC name is butanedioic acid;butane-1,4-diol;decanedioic acid.

Molecular Properties

Compound Namebutanedioic acid;butane-1,4-diol;decanedioic acid
PubChem CID175347429
Molecular FormulaC18H34O10
Molecular Weight410.46 g/mol
Exact Mass410.22
IUPAC Namebutanedioic acid;butane-1,4-diol;decanedioic acid
SMILESO=C(O)CCC(=O)O.O=C(O)CCCCCCCCC(=O)O.OCCCCO
InChIInChI=1S/C10H18O4.C4H6O4.C4H10O2/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;5-3(6)1-2-4(7)8;5-3-1-2-4-6/h1-8H2,(H,11,12)(H,13,14);1-2H2,(H,5,6)(H,7,8);5-6H,1-4H2
InChIKeyMFCWRBBLROSRMY-UHFFFAOYSA-N
XLogP1.96
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.46
LogP ≤ 51.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

10-hydroxydecanoic acid
CID 138734563
38-hydroxyoctatriacontanoic acid
CID 18981443
31-hydroxyhentriacontanoic acid
CID 71339995
hexane-1,6-diol;tetradecanedioic acid
CID 158984327
butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)
CID 161164712
12-hydroxydodecanoic acid;zinc
CID 88673734
CID 162333795
CID 162333795
ethane-1,2-diol;hexanedioic acid;hexane-1,6-diol
CID 174881937
5-hydroxypentanoic acid
CID 25945
ethane;6-hydroxyhexanoic acid
CID 87459132
15-hydroxy-6-oxopentadecanoic acid
CID 154126593
lithium;hydride;5-hydroxypentanoic acid
CID 173343870

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;butane-1,4-diol;decanedioic acid?
The IUPAC name of butanedioic acid;butane-1,4-diol;decanedioic acid (CID 175347429) is butanedioic acid;butane-1,4-diol;decanedioic acid.
What is the SMILES notation for butanedioic acid;butane-1,4-diol;decanedioic acid?
The canonical SMILES for butanedioic acid;butane-1,4-diol;decanedioic acid is O=C(O)CCC(=O)O.O=C(O)CCCCCCCCC(=O)O.OCCCCO.
What is the InChIKey of butanedioic acid;butane-1,4-diol;decanedioic acid?
The InChIKey is MFCWRBBLROSRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.C4H6O4.C4H10O2/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;5-3(6)1-2-4(7)8;5-3-1-2-4-6/h1-8H2,(H,11,12)(H,13,14);1-2H2,(H,5,6)(H,7,8);5-6H,1-4H2.
What are the key properties of butanedioic acid;butane-1,4-diol;decanedioic acid?
butanedioic acid;butane-1,4-diol;decanedioic acid has a molecular weight of 410.46 g/mol, XLogP of 1.96, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;butane-1,4-diol;decanedioic acid is sourced from PubChem (CID 175347429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).