2-methylbutane-1,1-diol;pentanedioic acid

C10H20O6 — CID 175217701

IUPAC2-methylbutane-1,1-diol;pentanedioic acid
SMILESCCC(C)C(O)O.O=C(O)CCCC(=O)O
InChIInChI=1S/C5H8O4.C5H12O2/c6-4(7)2-1-3-5(8)9;1-3-4(2)5(6)7/h1-3H2,(H,6,7)(H,8,9);4-7H,3H2,1-2H3
InChIKeyWJEYLPYKDHVIII-UHFFFAOYSA-N
MW236.26 g/mol
LogP0.67
Rot. Bonds6

About 2-methylbutane-1,1-diol;pentanedioic acid

2-methylbutane-1,1-diol;pentanedioic acid (PubChem CID 175217701) has the molecular formula C10H20O6 and a molecular weight of 236.26 g/mol. Its IUPAC name is 2-methylbutane-1,1-diol;pentanedioic acid.

Molecular Properties

Compound Name2-methylbutane-1,1-diol;pentanedioic acid
PubChem CID175217701
Molecular FormulaC10H20O6
Molecular Weight236.26 g/mol
Exact Mass236.13
IUPAC Name2-methylbutane-1,1-diol;pentanedioic acid
SMILESCCC(C)C(O)O.O=C(O)CCCC(=O)O
InChIInChI=1S/C5H8O4.C5H12O2/c6-4(7)2-1-3-5(8)9;1-3-4(2)5(6)7/h1-3H2,(H,6,7)(H,8,9);4-7H,3H2,1-2H3
InChIKeyWJEYLPYKDHVIII-UHFFFAOYSA-N
XLogP0.67
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(hexanedioic acid);propane-1,1-diol
CID 157289592
ethane-1,1-diol;hexanedioic acid
CID 160553867
alumane;tris(butan-2-ol);hexanoic acid
CID 173138466
(5R)-5-hydroxyheptanoic acid
CID 14029725
2-butan-2-yloctanedioic acid
CID 54043997
hexanedioic acid;hexane-2,5-diol
CID 160536258
hexanedioic acid;1-(1-hydroxyethylamino)ethanol
CID 87300417
chloromethane;pentanedioic acid
CID 159659659
5-(2-hydroxypropoxy)-5-oxopentanoic acid
CID 88687077
octadecanoic acid;propane-1,1-diol
CID 87098622
hexanoic acid;3-methylbutan-2-ol
CID 87099302
bis(dodecanoic acid);bis(propan-2-ol);zirconium
CID 158995387

Frequently Asked Questions

What is the IUPAC name of 2-methylbutane-1,1-diol;pentanedioic acid?
The IUPAC name of 2-methylbutane-1,1-diol;pentanedioic acid (CID 175217701) is 2-methylbutane-1,1-diol;pentanedioic acid.
What is the SMILES notation for 2-methylbutane-1,1-diol;pentanedioic acid?
The canonical SMILES for 2-methylbutane-1,1-diol;pentanedioic acid is CCC(C)C(O)O.O=C(O)CCCC(=O)O.
What is the InChIKey of 2-methylbutane-1,1-diol;pentanedioic acid?
The InChIKey is WJEYLPYKDHVIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4.C5H12O2/c6-4(7)2-1-3-5(8)9;1-3-4(2)5(6)7/h1-3H2,(H,6,7)(H,8,9);4-7H,3H2,1-2H3.
What are the key properties of 2-methylbutane-1,1-diol;pentanedioic acid?
2-methylbutane-1,1-diol;pentanedioic acid has a molecular weight of 236.26 g/mol, XLogP of 0.67, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutane-1,1-diol;pentanedioic acid is sourced from PubChem (CID 175217701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).