2,2-bis(hexanoyloxymethyl)nonanedioic acid

C23H40O8 — CID 87662138

IUPAC2,2-bis(hexanoyloxymethyl)nonanedioic acid
SMILESCCCCCC(=O)OCC(CCCCCCC(=O)O)(COC(=O)CCCCC)C(=O)O
InChIInChI=1S/C23H40O8/c1-3-5-9-14-20(26)30-17-23(22(28)29,16-12-8-7-11-13-19(24)25)18-31-21(27)15-10-6-4-2/h3-18H2,1-2H3,(H,24,25)(H,28,29)
InChIKeyFZMHFLHGIUSUGW-UHFFFAOYSA-N
MW444.57 g/mol
LogP4.73
Rot. Bonds20

About 2,2-bis(hexanoyloxymethyl)nonanedioic acid

2,2-bis(hexanoyloxymethyl)nonanedioic acid (PubChem CID 87662138) has the molecular formula C23H40O8 and a molecular weight of 444.57 g/mol. Its IUPAC name is 2,2-bis(hexanoyloxymethyl)nonanedioic acid.

Molecular Properties

Compound Name2,2-bis(hexanoyloxymethyl)nonanedioic acid
PubChem CID87662138
Molecular FormulaC23H40O8
Molecular Weight444.57 g/mol
Exact Mass444.27
IUPAC Name2,2-bis(hexanoyloxymethyl)nonanedioic acid
SMILESCCCCCC(=O)OCC(CCCCCCC(=O)O)(COC(=O)CCCCC)C(=O)O
InChIInChI=1S/C23H40O8/c1-3-5-9-14-20(26)30-17-23(22(28)29,16-12-8-7-11-13-19(24)25)18-31-21(27)15-10-6-4-2/h3-18H2,1-2H3,(H,24,25)(H,28,29)
InChIKeyFZMHFLHGIUSUGW-UHFFFAOYSA-N
XLogP4.73
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-dioctylnonanedioic acid
CID 19037211
2,2-didecylheptanedioic acid
CID 123371306
2,2-di(docosyl)nonanedioic acid
CID 88541334
2-dodecyl-2-octyltetradecanoic acid;dodecyl tetradecanoate
CID 158688302
diethyl decanedioate;2,2-diethyldecanedioic acid
CID 161129028
2,2-dipentylhexanedioic acid
CID 87342784
2,2-bis(2,2-dimethylpropanoyloxymethyl)octanedioic acid
CID 87661396
2,2-di(undecyl)pentanedioic acid
CID 88541236
2,2-di(docosyl)pentanedioic acid
CID 88540847
ethyl octanoate;octanoic acid
CID 18625122
19-ethoxycarbonyl-19-octylheptacosanoic acid
CID 89462870

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hexanoyloxymethyl)nonanedioic acid?
The IUPAC name of 2,2-bis(hexanoyloxymethyl)nonanedioic acid (CID 87662138) is 2,2-bis(hexanoyloxymethyl)nonanedioic acid.
What is the SMILES notation for 2,2-bis(hexanoyloxymethyl)nonanedioic acid?
The canonical SMILES for 2,2-bis(hexanoyloxymethyl)nonanedioic acid is CCCCCC(=O)OCC(CCCCCCC(=O)O)(COC(=O)CCCCC)C(=O)O.
What is the InChIKey of 2,2-bis(hexanoyloxymethyl)nonanedioic acid?
The InChIKey is FZMHFLHGIUSUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O8/c1-3-5-9-14-20(26)30-17-23(22(28)29,16-12-8-7-11-13-19(24)25)18-31-21(27)15-10-6-4-2/h3-18H2,1-2H3,(H,24,25)(H,28,29).
What are the key properties of 2,2-bis(hexanoyloxymethyl)nonanedioic acid?
2,2-bis(hexanoyloxymethyl)nonanedioic acid has a molecular weight of 444.57 g/mol, XLogP of 4.73, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hexanoyloxymethyl)nonanedioic acid is sourced from PubChem (CID 87662138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).