9-oxo-9-[1,2,2-triethoxy-2-pentoxy-1-(3,3,4-triethoxy-4-pentoxybutan-2-yl)oxyethoxy]nonanoic acid

C37H72O13 — CID 90229953

IUPAC9-oxo-9-[1,2,2-triethoxy-2-pentoxy-1-(3,3,4-triethoxy-4-pentoxybutan-2-yl)oxyethoxy]nonanoic acid
SMILESCCCCCOC(OCC)C(OCC)(OCC)C(C)OC(OCC)(OC(=O)CCCCCCCC(=O)O)C(OCC)(OCC)OCCCCC
InChIInChI=1S/C37H72O13/c1-10-18-25-29-42-34(41-12-3)35(43-13-4,44-14-5)31(9)49-37(47-17-8,36(45-15-6,46-16-7)48-30-26-19-11-2)50-33(40)28-24-22-20-21-23-27-32(38)39/h31,34H,10-30H2,1-9H3,(H,38,39)
InChIKeyJYFOMVZSJVGBKR-UHFFFAOYSA-N
MW724.97 g/mol
LogP7.71
Rot. Bonds36

About 9-oxo-9-[1,2,2-triethoxy-2-pentoxy-1-(3,3,4-triethoxy-4-pentoxybutan-2-yl)oxyethoxy]nonanoic acid

9-oxo-9-[1,2,2-triethoxy-2-pentoxy-1-(3,3,4-triethoxy-4-pentoxybutan-2-yl)oxyethoxy]nonanoic acid (PubChem CID 90229953) has the molecular formula C37H72O13 and a molecular weight of 724.97 g/mol. Its IUPAC name is 9-oxo-9-[1,2,2-triethoxy-2-pentoxy-1-(3,3,4-triethoxy-4-pentoxybutan-2-yl)oxyethoxy]nonanoic acid.

Molecular Properties

Compound Name9-oxo-9-[1,2,2-triethoxy-2-pentoxy-1-(3,3,4-triethoxy-4-pentoxybutan-2-yl)oxyethoxy]nonanoic acid
PubChem CID90229953
Molecular FormulaC37H72O13
Molecular Weight724.97 g/mol
Exact Mass724.50
IUPAC Name9-oxo-9-[1,2,2-triethoxy-2-pentoxy-1-(3,3,4-triethoxy-4-pentoxybutan-2-yl)oxyethoxy]nonanoic acid
SMILESCCCCCOC(OCC)C(OCC)(OCC)C(C)OC(OCC)(OC(=O)CCCCCCCC(=O)O)C(OCC)(OCC)OCCCCC
InChIInChI=1S/C37H72O13/c1-10-18-25-29-42-34(41-12-3)35(43-13-4,44-14-5)31(9)49-37(47-17-8,36(45-15-6,46-16-7)48-30-26-19-11-2)50-33(40)28-24-22-20-21-23-27-32(38)39/h31,34H,10-30H2,1-9H3,(H,38,39)
InChIKeyJYFOMVZSJVGBKR-UHFFFAOYSA-N
XLogP7.71
TPSA146.67 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.97
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

bis(1,1,2-triethoxy-2-propoxyethyl) octanedioate
CID 90229770
2-(2-butoxy-1,1,2,2-tetraethoxyethyl)-2-(1,1,2-triethoxy-2-propoxyethyl)octanedioic acid
CID 90312367
10-(3-hexoxycarbonylpentan-3-yloxy)-10-oxodecanoic acid
CID 174782007
bis(1,2,2-triethoxy-1-propoxyethyl) octanedioate
CID 90229768
28-octadecoxy-28-oxooctacosanoic acid
CID 139682748
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-octacosoxy-6-oxohexanoic acid
CID 154142951
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856

Frequently Asked Questions

What is the IUPAC name of 9-oxo-9-[1,2,2-triethoxy-2-pentoxy-1-(3,3,4-triethoxy-4-pentoxybutan-2-yl)oxyethoxy]nonanoic acid?
The IUPAC name of 9-oxo-9-[1,2,2-triethoxy-2-pentoxy-1-(3,3,4-triethoxy-4-pentoxybutan-2-yl)oxyethoxy]nonanoic acid (CID 90229953) is 9-oxo-9-[1,2,2-triethoxy-2-pentoxy-1-(3,3,4-triethoxy-4-pentoxybutan-2-yl)oxyethoxy]nonanoic acid.
What is the SMILES notation for 9-oxo-9-[1,2,2-triethoxy-2-pentoxy-1-(3,3,4-triethoxy-4-pentoxybutan-2-yl)oxyethoxy]nonanoic acid?
The canonical SMILES for 9-oxo-9-[1,2,2-triethoxy-2-pentoxy-1-(3,3,4-triethoxy-4-pentoxybutan-2-yl)oxyethoxy]nonanoic acid is CCCCCOC(OCC)C(OCC)(OCC)C(C)OC(OCC)(OC(=O)CCCCCCCC(=O)O)C(OCC)(OCC)OCCCCC.
What is the InChIKey of 9-oxo-9-[1,2,2-triethoxy-2-pentoxy-1-(3,3,4-triethoxy-4-pentoxybutan-2-yl)oxyethoxy]nonanoic acid?
The InChIKey is JYFOMVZSJVGBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72O13/c1-10-18-25-29-42-34(41-12-3)35(43-13-4,44-14-5)31(9)49-37(47-17-8,36(45-15-6,46-16-7)48-30-26-19-11-2)50-33(40)28-24-22-20-21-23-27-32(38)39/h31,34H,10-30H2,1-9H3,(H,38,39).
What are the key properties of 9-oxo-9-[1,2,2-triethoxy-2-pentoxy-1-(3,3,4-triethoxy-4-pentoxybutan-2-yl)oxyethoxy]nonanoic acid?
9-oxo-9-[1,2,2-triethoxy-2-pentoxy-1-(3,3,4-triethoxy-4-pentoxybutan-2-yl)oxyethoxy]nonanoic acid has a molecular weight of 724.97 g/mol, XLogP of 7.71, 36 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-9-[1,2,2-triethoxy-2-pentoxy-1-(3,3,4-triethoxy-4-pentoxybutan-2-yl)oxyethoxy]nonanoic acid is sourced from PubChem (CID 90229953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).