bis(4-hydroxybut-2-ynyl) hexanedioate;6-O-(hydroxymethyl) 1-O-methyl hexanedioate

C22H32O11 — CID 123989989

IUPACbis(4-hydroxybut-2-ynyl) hexanedioate;6-O-(hydroxymethyl) 1-O-methyl hexanedioate
SMILESCOC(=O)CCCCC(=O)OCO.O=C(CCCCC(=O)OCC#CCO)OCC#CCO
InChIInChI=1S/C14H18O6.C8H14O5/c15-9-3-5-11-19-13(17)7-1-2-8-14(18)20-12-6-4-10-16;1-12-7(10)4-2-3-5-8(11)13-6-9/h15-16H,1-2,7-12H2;9H,2-6H2,1H3
InChIKeyKXRVIWDRAAYYGW-UHFFFAOYSA-N
MW472.49 g/mol
LogP-0.16
Rot. Bonds13

About bis(4-hydroxybut-2-ynyl) hexanedioate;6-O-(hydroxymethyl) 1-O-methyl hexanedioate

bis(4-hydroxybut-2-ynyl) hexanedioate;6-O-(hydroxymethyl) 1-O-methyl hexanedioate (PubChem CID 123989989) has the molecular formula C22H32O11 and a molecular weight of 472.49 g/mol. Its IUPAC name is bis(4-hydroxybut-2-ynyl) hexanedioate;6-O-(hydroxymethyl) 1-O-methyl hexanedioate.

Molecular Properties

Compound Namebis(4-hydroxybut-2-ynyl) hexanedioate;6-O-(hydroxymethyl) 1-O-methyl hexanedioate
PubChem CID123989989
Molecular FormulaC22H32O11
Molecular Weight472.49 g/mol
Exact Mass472.19
IUPAC Namebis(4-hydroxybut-2-ynyl) hexanedioate;6-O-(hydroxymethyl) 1-O-methyl hexanedioate
SMILESCOC(=O)CCCCC(=O)OCO.O=C(CCCCC(=O)OCC#CCO)OCC#CCO
InChIInChI=1S/C14H18O6.C8H14O5/c15-9-3-5-11-19-13(17)7-1-2-8-14(18)20-12-6-4-10-16;1-12-7(10)4-2-3-5-8(11)13-6-9/h15-16H,1-2,7-12H2;9H,2-6H2,1H3
InChIKeyKXRVIWDRAAYYGW-UHFFFAOYSA-N
XLogP-0.16
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

bis(hydroxymethyl) hexanedioate
CID 22892542
6-hydroxyhexa-2,4-diynyl heptadecanoate
CID 13262583
hex-2-ynyl octanoate
CID 175943917
bis(hydroxymethyl) pentanedioate
CID 56975769
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
hept-2-ynyl hexanoate
CID 175496353
dimethyl hexanedioate;molecular hydrogen
CID 173272620
hydroxymethyl nonanoate
CID 118275970

Frequently Asked Questions

What is the IUPAC name of bis(4-hydroxybut-2-ynyl) hexanedioate;6-O-(hydroxymethyl) 1-O-methyl hexanedioate?
The IUPAC name of bis(4-hydroxybut-2-ynyl) hexanedioate;6-O-(hydroxymethyl) 1-O-methyl hexanedioate (CID 123989989) is bis(4-hydroxybut-2-ynyl) hexanedioate;6-O-(hydroxymethyl) 1-O-methyl hexanedioate.
What is the SMILES notation for bis(4-hydroxybut-2-ynyl) hexanedioate;6-O-(hydroxymethyl) 1-O-methyl hexanedioate?
The canonical SMILES for bis(4-hydroxybut-2-ynyl) hexanedioate;6-O-(hydroxymethyl) 1-O-methyl hexanedioate is COC(=O)CCCCC(=O)OCO.O=C(CCCCC(=O)OCC#CCO)OCC#CCO.
What is the InChIKey of bis(4-hydroxybut-2-ynyl) hexanedioate;6-O-(hydroxymethyl) 1-O-methyl hexanedioate?
The InChIKey is KXRVIWDRAAYYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6.C8H14O5/c15-9-3-5-11-19-13(17)7-1-2-8-14(18)20-12-6-4-10-16;1-12-7(10)4-2-3-5-8(11)13-6-9/h15-16H,1-2,7-12H2;9H,2-6H2,1H3.
What are the key properties of bis(4-hydroxybut-2-ynyl) hexanedioate;6-O-(hydroxymethyl) 1-O-methyl hexanedioate?
bis(4-hydroxybut-2-ynyl) hexanedioate;6-O-(hydroxymethyl) 1-O-methyl hexanedioate has a molecular weight of 472.49 g/mol, XLogP of -0.16, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-hydroxybut-2-ynyl) hexanedioate;6-O-(hydroxymethyl) 1-O-methyl hexanedioate is sourced from PubChem (CID 123989989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).