dimethyl butanedioate;hexanoic acid

C12H22O6 — CID 174884800

IUPACdimethyl butanedioate;hexanoic acid
SMILESCCCCCC(=O)O.COC(=O)CCC(=O)OC
InChIInChI=1S/C6H10O4.C6H12O2/c1-9-5(7)3-4-6(8)10-2;1-2-3-4-5-6(7)8/h3-4H2,1-2H3;2-5H2,1H3,(H,7,8)
InChIKeyJEFJVJQRKQHQAN-UHFFFAOYSA-N
MW262.30 g/mol
LogP1.76
Rot. Bonds7

About dimethyl butanedioate;hexanoic acid

dimethyl butanedioate;hexanoic acid (PubChem CID 174884800) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is dimethyl butanedioate;hexanoic acid.

Molecular Properties

Compound Namedimethyl butanedioate;hexanoic acid
PubChem CID174884800
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Namedimethyl butanedioate;hexanoic acid
SMILESCCCCCC(=O)O.COC(=O)CCC(=O)OC
InChIInChI=1S/C6H10O4.C6H12O2/c1-9-5(7)3-4-6(8)10-2;1-2-3-4-5-6(7)8/h3-4H2,1-2H3;2-5H2,1H3,(H,7,8)
InChIKeyJEFJVJQRKQHQAN-UHFFFAOYSA-N
XLogP1.76
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dodecanoic acid;methyl hexadecanoate
CID 172688235
decanoic acid;methyl hexanoate
CID 160741081
hexanoic acid;methyl acetate
CID 174922852
acetic acid;methyl hexanoate
CID 174781509
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
methyl heptanoate
CID 7826
methyl tetradecanoate
CID 89052795
methyl octadecanoate;methyl octanoate
CID 157178883
ethane;methyl hexanoate
CID 159004993
methoxymethane;octanoic acid
CID 87217062
methyl heptadecanoate
CID 15609
CID 57488644
CID 57488644

Frequently Asked Questions

What is the IUPAC name of dimethyl butanedioate;hexanoic acid?
The IUPAC name of dimethyl butanedioate;hexanoic acid (CID 174884800) is dimethyl butanedioate;hexanoic acid.
What is the SMILES notation for dimethyl butanedioate;hexanoic acid?
The canonical SMILES for dimethyl butanedioate;hexanoic acid is CCCCCC(=O)O.COC(=O)CCC(=O)OC.
What is the InChIKey of dimethyl butanedioate;hexanoic acid?
The InChIKey is JEFJVJQRKQHQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.C6H12O2/c1-9-5(7)3-4-6(8)10-2;1-2-3-4-5-6(7)8/h3-4H2,1-2H3;2-5H2,1H3,(H,7,8).
What are the key properties of dimethyl butanedioate;hexanoic acid?
dimethyl butanedioate;hexanoic acid has a molecular weight of 262.30 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl butanedioate;hexanoic acid is sourced from PubChem (CID 174884800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).