6-heptoxy-6-oxohexanoic acid;hexanedioic acid

C19H34O8 — CID 158770856

IUPAC6-heptoxy-6-oxohexanoic acid;hexanedioic acid
SMILESCCCCCCCOC(=O)CCCCC(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C13H24O4.C6H10O4/c1-2-3-4-5-8-11-17-13(16)10-7-6-9-12(14)15;7-5(8)3-1-2-4-6(9)10/h2-11H2,1H3,(H,14,15);1-4H2,(H,7,8)(H,9,10)
InChIKeyIPVQHPQLBIBFFP-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.86
Rot. Bonds16

About 6-heptoxy-6-oxohexanoic acid;hexanedioic acid

6-heptoxy-6-oxohexanoic acid;hexanedioic acid (PubChem CID 158770856) has the molecular formula C19H34O8 and a molecular weight of 390.47 g/mol. Its IUPAC name is 6-heptoxy-6-oxohexanoic acid;hexanedioic acid.

Molecular Properties

Compound Name6-heptoxy-6-oxohexanoic acid;hexanedioic acid
PubChem CID158770856
Molecular FormulaC19H34O8
Molecular Weight390.47 g/mol
Exact Mass390.23
IUPAC Name6-heptoxy-6-oxohexanoic acid;hexanedioic acid
SMILESCCCCCCCOC(=O)CCCCC(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C13H24O4.C6H10O4/c1-2-3-4-5-8-11-17-13(16)10-7-6-9-12(14)15;7-5(8)3-1-2-4-6(9)10/h2-11H2,1H3,(H,14,15);1-4H2,(H,7,8)(H,9,10)
InChIKeyIPVQHPQLBIBFFP-UHFFFAOYSA-N
XLogP3.86
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.86
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
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
dodecanoic acid;octyl tetradecanoate
CID 175586001

Frequently Asked Questions

What is the IUPAC name of 6-heptoxy-6-oxohexanoic acid;hexanedioic acid?
The IUPAC name of 6-heptoxy-6-oxohexanoic acid;hexanedioic acid (CID 158770856) is 6-heptoxy-6-oxohexanoic acid;hexanedioic acid.
What is the SMILES notation for 6-heptoxy-6-oxohexanoic acid;hexanedioic acid?
The canonical SMILES for 6-heptoxy-6-oxohexanoic acid;hexanedioic acid is CCCCCCCOC(=O)CCCCC(=O)O.O=C(O)CCCCC(=O)O.
What is the InChIKey of 6-heptoxy-6-oxohexanoic acid;hexanedioic acid?
The InChIKey is IPVQHPQLBIBFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4.C6H10O4/c1-2-3-4-5-8-11-17-13(16)10-7-6-9-12(14)15;7-5(8)3-1-2-4-6(9)10/h2-11H2,1H3,(H,14,15);1-4H2,(H,7,8)(H,9,10).
What are the key properties of 6-heptoxy-6-oxohexanoic acid;hexanedioic acid?
6-heptoxy-6-oxohexanoic acid;hexanedioic acid has a molecular weight of 390.47 g/mol, XLogP of 3.86, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptoxy-6-oxohexanoic acid;hexanedioic acid is sourced from PubChem (CID 158770856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).