ethyl 9-hydroxy-2,2,7,8,8-pentakis(hydroxymethyl)nonanoate;bis(octanoic acid)

C32H64O12 — CID 22001298

IUPACethyl 9-hydroxy-2,2,7,8,8-pentakis(hydroxymethyl)nonanoate;bis(octanoic acid)
SMILESCCCCCCCC(=O)O.CCCCCCCC(=O)O.CCOC(=O)C(CO)(CO)CCCCC(CO)C(CO)(CO)CO
InChIInChI=1S/C16H32O8.2C8H16O2/c1-2-24-14(23)15(8-18,9-19)6-4-3-5-13(7-17)16(10-20,11-21)12-22;2*1-2-3-4-5-6-7-8(9)10/h13,17-22H,2-12H2,1H3;2*2-7H2,1H3,(H,9,10)
InChIKeyMKZWQQVOELIJQP-UHFFFAOYSA-N
MW640.85 g/mol
LogP3.52
Rot. Bonds26

About ethyl 9-hydroxy-2,2,7,8,8-pentakis(hydroxymethyl)nonanoate;bis(octanoic acid)

ethyl 9-hydroxy-2,2,7,8,8-pentakis(hydroxymethyl)nonanoate;bis(octanoic acid) (PubChem CID 22001298) has the molecular formula C32H64O12 and a molecular weight of 640.85 g/mol. Its IUPAC name is ethyl 9-hydroxy-2,2,7,8,8-pentakis(hydroxymethyl)nonanoate;bis(octanoic acid).

Molecular Properties

Compound Nameethyl 9-hydroxy-2,2,7,8,8-pentakis(hydroxymethyl)nonanoate;bis(octanoic acid)
PubChem CID22001298
Molecular FormulaC32H64O12
Molecular Weight640.85 g/mol
Exact Mass640.44
IUPAC Nameethyl 9-hydroxy-2,2,7,8,8-pentakis(hydroxymethyl)nonanoate;bis(octanoic acid)
SMILESCCCCCCCC(=O)O.CCCCCCCC(=O)O.CCOC(=O)C(CO)(CO)CCCCC(CO)C(CO)(CO)CO
InChIInChI=1S/C16H32O8.2C8H16O2/c1-2-24-14(23)15(8-18,9-19)6-4-3-5-13(7-17)16(10-20,11-21)12-22;2*1-2-3-4-5-6-7-8(9)10/h13,17-22H,2-12H2,1H3;2*2-7H2,1H3,(H,9,10)
InChIKeyMKZWQQVOELIJQP-UHFFFAOYSA-N
XLogP3.52
TPSA222.28 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.85
LogP ≤ 53.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 9-hydroxy-2,2,7,8,8-pentakis(hydroxymethyl)nonanoate;bis(octanoic acid) with MolForge

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Related Compounds

19-ethoxycarbonyl-19-octylheptacosanoic acid
CID 89462870
9-ethoxycarbonyl-9-ethylpentadecanoic acid
CID 87133036
acetic acid;ethyl 2,2,7,8,8-pentahexyltetradecanoate
CID 173015292
acetic acid;ethyl 2,2,8-trihexyltetradecanoate
CID 173029596
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
acetic acid;ethyl 2,2-diheptylnonanoate
CID 87375889
9-(2-hydroxyethyl)-9-octoxycarbonylheptadecanoic acid
CID 173373289
16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
CID 123152686
3-butyl-2,2-dioctyldecanedioic acid
CID 91189239
2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid
CID 175984062
2,2-didecylheptanedioic acid
CID 123371306
2,2-dioctylnonanedioic acid
CID 19037211

Frequently Asked Questions

What is the IUPAC name of ethyl 9-hydroxy-2,2,7,8,8-pentakis(hydroxymethyl)nonanoate;bis(octanoic acid)?
The IUPAC name of ethyl 9-hydroxy-2,2,7,8,8-pentakis(hydroxymethyl)nonanoate;bis(octanoic acid) (CID 22001298) is ethyl 9-hydroxy-2,2,7,8,8-pentakis(hydroxymethyl)nonanoate;bis(octanoic acid).
What is the SMILES notation for ethyl 9-hydroxy-2,2,7,8,8-pentakis(hydroxymethyl)nonanoate;bis(octanoic acid)?
The canonical SMILES for ethyl 9-hydroxy-2,2,7,8,8-pentakis(hydroxymethyl)nonanoate;bis(octanoic acid) is CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCOC(=O)C(CO)(CO)CCCCC(CO)C(CO)(CO)CO.
What is the InChIKey of ethyl 9-hydroxy-2,2,7,8,8-pentakis(hydroxymethyl)nonanoate;bis(octanoic acid)?
The InChIKey is MKZWQQVOELIJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O8.2C8H16O2/c1-2-24-14(23)15(8-18,9-19)6-4-3-5-13(7-17)16(10-20,11-21)12-22;2*1-2-3-4-5-6-7-8(9)10/h13,17-22H,2-12H2,1H3;2*2-7H2,1H3,(H,9,10).
What are the key properties of ethyl 9-hydroxy-2,2,7,8,8-pentakis(hydroxymethyl)nonanoate;bis(octanoic acid)?
ethyl 9-hydroxy-2,2,7,8,8-pentakis(hydroxymethyl)nonanoate;bis(octanoic acid) has a molecular weight of 640.85 g/mol, XLogP of 3.52, 26 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-hydroxy-2,2,7,8,8-pentakis(hydroxymethyl)nonanoate;bis(octanoic acid) is sourced from PubChem (CID 22001298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).