2-(1,2,2,2-tetraethoxy-1-methoxyethyl)-2-(1,2,2-triethoxy-1-methoxyethyl)nonanedioic acid

C29H56O13 — CID 90312411

IUPAC2-(1,2,2,2-tetraethoxy-1-methoxyethyl)-2-(1,2,2-triethoxy-1-methoxyethyl)nonanedioic acid
SMILESCCOC(OCC)C(OC)(OCC)C(CCCCCCC(=O)O)(C(=O)O)C(OC)(OCC)C(OCC)(OCC)OCC
InChIInChI=1S/C29H56O13/c1-10-36-25(37-11-2)27(34-8,38-12-3)26(24(32)33,22-20-18-17-19-21-23(30)31)28(35-9,39-13-4)29(40-14-5,41-15-6)42-16-7/h25H,10-22H2,1-9H3,(H,30,31)(H,32,33)
InChIKeyYNMIPVQJXURFLM-UHFFFAOYSA-N
MW612.75 g/mol
LogP4.40
Rot. Bonds28

About 2-(1,2,2,2-tetraethoxy-1-methoxyethyl)-2-(1,2,2-triethoxy-1-methoxyethyl)nonanedioic acid

2-(1,2,2,2-tetraethoxy-1-methoxyethyl)-2-(1,2,2-triethoxy-1-methoxyethyl)nonanedioic acid (PubChem CID 90312411) has the molecular formula C29H56O13 and a molecular weight of 612.75 g/mol. Its IUPAC name is 2-(1,2,2,2-tetraethoxy-1-methoxyethyl)-2-(1,2,2-triethoxy-1-methoxyethyl)nonanedioic acid.

Molecular Properties

Compound Name2-(1,2,2,2-tetraethoxy-1-methoxyethyl)-2-(1,2,2-triethoxy-1-methoxyethyl)nonanedioic acid
PubChem CID90312411
Molecular FormulaC29H56O13
Molecular Weight612.75 g/mol
Exact Mass612.37
IUPAC Name2-(1,2,2,2-tetraethoxy-1-methoxyethyl)-2-(1,2,2-triethoxy-1-methoxyethyl)nonanedioic acid
SMILESCCOC(OCC)C(OC)(OCC)C(CCCCCCC(=O)O)(C(=O)O)C(OC)(OCC)C(OCC)(OCC)OCC
InChIInChI=1S/C29H56O13/c1-10-36-25(37-11-2)27(34-8,38-12-3)26(24(32)33,22-20-18-17-19-21-23(30)31)28(35-9,39-13-4)29(40-14-5,41-15-6)42-16-7/h25H,10-22H2,1-9H3,(H,30,31)(H,32,33)
InChIKeyYNMIPVQJXURFLM-UHFFFAOYSA-N
XLogP4.40
TPSA157.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.75
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

2-(2-butoxy-1,1,2,2-tetraethoxyethyl)-2-(1,1,2-triethoxy-2-propoxyethyl)octanedioic acid
CID 90312367
2,2-di(pentan-3-yl)nonanedioic acid
CID 87682072
2-(1,2,2,2-tetraethoxy-1-pentoxyethyl)-2-(2,2,2-triethoxy-1-pentoxyethyl)hexanedioic acid
CID 154350109
6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc
CID 56844104
7,7-dimethyloctanoic acid;hafnium
CID 174685338
7,7-dimethyloctanoic acid;mercury
CID 159526990
6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron
CID 56841408
cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid)
CID 56844010
7,7-dimethyloctanoic acid;platinum
CID 174840120
alumane;7,7-dimethyloctanoic acid
CID 174339298
5,5-diethoxyhexanoic acid
CID 174569404
7,7-dimethyloctanoic acid;triethyl(2-hydroxypropyl)azanium
CID 174894299

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,2,2-tetraethoxy-1-methoxyethyl)-2-(1,2,2-triethoxy-1-methoxyethyl)nonanedioic acid?
The IUPAC name of 2-(1,2,2,2-tetraethoxy-1-methoxyethyl)-2-(1,2,2-triethoxy-1-methoxyethyl)nonanedioic acid (CID 90312411) is 2-(1,2,2,2-tetraethoxy-1-methoxyethyl)-2-(1,2,2-triethoxy-1-methoxyethyl)nonanedioic acid.
What is the SMILES notation for 2-(1,2,2,2-tetraethoxy-1-methoxyethyl)-2-(1,2,2-triethoxy-1-methoxyethyl)nonanedioic acid?
The canonical SMILES for 2-(1,2,2,2-tetraethoxy-1-methoxyethyl)-2-(1,2,2-triethoxy-1-methoxyethyl)nonanedioic acid is CCOC(OCC)C(OC)(OCC)C(CCCCCCC(=O)O)(C(=O)O)C(OC)(OCC)C(OCC)(OCC)OCC.
What is the InChIKey of 2-(1,2,2,2-tetraethoxy-1-methoxyethyl)-2-(1,2,2-triethoxy-1-methoxyethyl)nonanedioic acid?
The InChIKey is YNMIPVQJXURFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O13/c1-10-36-25(37-11-2)27(34-8,38-12-3)26(24(32)33,22-20-18-17-19-21-23(30)31)28(35-9,39-13-4)29(40-14-5,41-15-6)42-16-7/h25H,10-22H2,1-9H3,(H,30,31)(H,32,33).
What are the key properties of 2-(1,2,2,2-tetraethoxy-1-methoxyethyl)-2-(1,2,2-triethoxy-1-methoxyethyl)nonanedioic acid?
2-(1,2,2,2-tetraethoxy-1-methoxyethyl)-2-(1,2,2-triethoxy-1-methoxyethyl)nonanedioic acid has a molecular weight of 612.75 g/mol, XLogP of 4.40, 28 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,2,2-tetraethoxy-1-methoxyethyl)-2-(1,2,2-triethoxy-1-methoxyethyl)nonanedioic acid is sourced from PubChem (CID 90312411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).