10-nonoxy-10-oxodecanoic acid;terephthalic acid

C27H42O8 — CID 174983486

IUPAC10-nonoxy-10-oxodecanoic acid;terephthalic acid
SMILESCCCCCCCCCOC(=O)CCCCCCCCC(=O)O.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H36O4.C8H6O4/c1-2-3-4-5-8-11-14-17-23-19(22)16-13-10-7-6-9-12-15-18(20)21;9-7(10)5-1-2-6(4-3-5)8(11)12/h2-17H2,1H3,(H,20,21);1-4H,(H,9,10)(H,11,12)
InChIKeyLDUHYSAFEURMCQ-UHFFFAOYSA-N
MW494.63 g/mol
LogP6.57
Rot. Bonds19

About 10-nonoxy-10-oxodecanoic acid;terephthalic acid

10-nonoxy-10-oxodecanoic acid;terephthalic acid (PubChem CID 174983486) has the molecular formula C27H42O8 and a molecular weight of 494.63 g/mol. Its IUPAC name is 10-nonoxy-10-oxodecanoic acid;terephthalic acid.

Molecular Properties

Compound Name10-nonoxy-10-oxodecanoic acid;terephthalic acid
PubChem CID174983486
Molecular FormulaC27H42O8
Molecular Weight494.63 g/mol
Exact Mass494.29
IUPAC Name10-nonoxy-10-oxodecanoic acid;terephthalic acid
SMILESCCCCCCCCCOC(=O)CCCCCCCCC(=O)O.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H36O4.C8H6O4/c1-2-3-4-5-8-11-14-17-23-19(22)16-13-10-7-6-9-12-15-18(20)21;9-7(10)5-1-2-6(4-3-5)8(11)12/h2-17H2,1H3,(H,20,21);1-4H,(H,9,10)(H,11,12)
InChIKeyLDUHYSAFEURMCQ-UHFFFAOYSA-N
XLogP6.57
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

17-tetradecanoyloxyheptadecanoic acid
CID 170564356
12-hexadecoxy-12-oxododecanoic acid
CID 174602143
6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid
CID 175973785
9-dodecanoyloxynonanoic acid
CID 57012340
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472
octadecanoic acid;octyl octanoate
CID 160923684
6-octacosoxy-6-oxohexanoic acid
CID 154142951
dodecyl octadecanoate;bis(octadecanoic acid)
CID 175591522
hexadecanoic acid;hexyl decanoate
CID 138523750
14-decoxy-14-oxotetradecanoic acid
CID 87963491

Frequently Asked Questions

What is the IUPAC name of 10-nonoxy-10-oxodecanoic acid;terephthalic acid?
The IUPAC name of 10-nonoxy-10-oxodecanoic acid;terephthalic acid (CID 174983486) is 10-nonoxy-10-oxodecanoic acid;terephthalic acid.
What is the SMILES notation for 10-nonoxy-10-oxodecanoic acid;terephthalic acid?
The canonical SMILES for 10-nonoxy-10-oxodecanoic acid;terephthalic acid is CCCCCCCCCOC(=O)CCCCCCCCC(=O)O.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 10-nonoxy-10-oxodecanoic acid;terephthalic acid?
The InChIKey is LDUHYSAFEURMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4.C8H6O4/c1-2-3-4-5-8-11-14-17-23-19(22)16-13-10-7-6-9-12-15-18(20)21;9-7(10)5-1-2-6(4-3-5)8(11)12/h2-17H2,1H3,(H,20,21);1-4H,(H,9,10)(H,11,12).
What are the key properties of 10-nonoxy-10-oxodecanoic acid;terephthalic acid?
10-nonoxy-10-oxodecanoic acid;terephthalic acid has a molecular weight of 494.63 g/mol, XLogP of 6.57, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-nonoxy-10-oxodecanoic acid;terephthalic acid is sourced from PubChem (CID 174983486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).