2-(2-butoxy-1,1,2,2-tetraethoxyethyl)-2-(1,1,2-triethoxy-2-propoxyethyl)octanedioic acid

C33H64O13 — CID 90312367

IUPAC2-(2-butoxy-1,1,2,2-tetraethoxyethyl)-2-(1,1,2-triethoxy-2-propoxyethyl)octanedioic acid
SMILESCCCCOC(OCC)(OCC)C(OCC)(OCC)C(CCCCCC(=O)O)(C(=O)O)C(OCC)(OCC)C(OCC)OCCC
InChIInChI=1S/C33H64O13/c1-10-19-26-46-33(44-17-8,45-18-9)32(42-15-6,43-16-7)30(28(36)37,24-22-20-21-23-27(34)35)31(40-13-4,41-14-5)29(38-12-3)39-25-11-2/h29H,10-26H2,1-9H3,(H,34,35)(H,36,37)
InChIKeyALTGUZUVBQLKNE-UHFFFAOYSA-N
MW668.86 g/mol
LogP5.96
Rot. Bonds32

About 2-(2-butoxy-1,1,2,2-tetraethoxyethyl)-2-(1,1,2-triethoxy-2-propoxyethyl)octanedioic acid

2-(2-butoxy-1,1,2,2-tetraethoxyethyl)-2-(1,1,2-triethoxy-2-propoxyethyl)octanedioic acid (PubChem CID 90312367) has the molecular formula C33H64O13 and a molecular weight of 668.86 g/mol. Its IUPAC name is 2-(2-butoxy-1,1,2,2-tetraethoxyethyl)-2-(1,1,2-triethoxy-2-propoxyethyl)octanedioic acid.

Molecular Properties

Compound Name2-(2-butoxy-1,1,2,2-tetraethoxyethyl)-2-(1,1,2-triethoxy-2-propoxyethyl)octanedioic acid
PubChem CID90312367
Molecular FormulaC33H64O13
Molecular Weight668.86 g/mol
Exact Mass668.43
IUPAC Name2-(2-butoxy-1,1,2,2-tetraethoxyethyl)-2-(1,1,2-triethoxy-2-propoxyethyl)octanedioic acid
SMILESCCCCOC(OCC)(OCC)C(OCC)(OCC)C(CCCCCC(=O)O)(C(=O)O)C(OCC)(OCC)C(OCC)OCCC
InChIInChI=1S/C33H64O13/c1-10-19-26-46-33(44-17-8,45-18-9)32(42-15-6,43-16-7)30(28(36)37,24-22-20-21-23-27(34)35)31(40-13-4,41-14-5)29(38-12-3)39-25-11-2/h29H,10-26H2,1-9H3,(H,34,35)(H,36,37)
InChIKeyALTGUZUVBQLKNE-UHFFFAOYSA-N
XLogP5.96
TPSA157.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.86
LogP ≤ 55.96
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-(1,2,2,2-tetraethoxy-1-methoxyethyl)-2-(1,2,2-triethoxy-1-methoxyethyl)nonanedioic acid
CID 90312411
9-oxo-9-[1,2,2-triethoxy-2-pentoxy-1-(3,3,4-triethoxy-4-pentoxybutan-2-yl)oxyethoxy]nonanoic acid
CID 90229953
2-(1,2,2,2-tetraethoxy-1-pentoxyethyl)-2-(2,2,2-triethoxy-1-pentoxyethyl)hexanedioic acid
CID 154350109
bis(1,1,2-triethoxy-2-propoxyethyl) octanedioate
CID 90229770
chromium;docosanoic acid
CID 88805724
bis(1,2,2-triethoxy-1-propoxyethyl) octanedioate
CID 90229768
2,2-didecylheptanedioic acid
CID 123371306
2,2-dioctylnonanedioic acid
CID 19037211
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-di(docosyl)nonanedioic acid
CID 88541334
2-butoxy-2-ethyloctadecanoic acid
CID 87089567
1-ethoxypropan-1-ol;octadecanoic acid
CID 174469782

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxy-1,1,2,2-tetraethoxyethyl)-2-(1,1,2-triethoxy-2-propoxyethyl)octanedioic acid?
The IUPAC name of 2-(2-butoxy-1,1,2,2-tetraethoxyethyl)-2-(1,1,2-triethoxy-2-propoxyethyl)octanedioic acid (CID 90312367) is 2-(2-butoxy-1,1,2,2-tetraethoxyethyl)-2-(1,1,2-triethoxy-2-propoxyethyl)octanedioic acid.
What is the SMILES notation for 2-(2-butoxy-1,1,2,2-tetraethoxyethyl)-2-(1,1,2-triethoxy-2-propoxyethyl)octanedioic acid?
The canonical SMILES for 2-(2-butoxy-1,1,2,2-tetraethoxyethyl)-2-(1,1,2-triethoxy-2-propoxyethyl)octanedioic acid is CCCCOC(OCC)(OCC)C(OCC)(OCC)C(CCCCCC(=O)O)(C(=O)O)C(OCC)(OCC)C(OCC)OCCC.
What is the InChIKey of 2-(2-butoxy-1,1,2,2-tetraethoxyethyl)-2-(1,1,2-triethoxy-2-propoxyethyl)octanedioic acid?
The InChIKey is ALTGUZUVBQLKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64O13/c1-10-19-26-46-33(44-17-8,45-18-9)32(42-15-6,43-16-7)30(28(36)37,24-22-20-21-23-27(34)35)31(40-13-4,41-14-5)29(38-12-3)39-25-11-2/h29H,10-26H2,1-9H3,(H,34,35)(H,36,37).
What are the key properties of 2-(2-butoxy-1,1,2,2-tetraethoxyethyl)-2-(1,1,2-triethoxy-2-propoxyethyl)octanedioic acid?
2-(2-butoxy-1,1,2,2-tetraethoxyethyl)-2-(1,1,2-triethoxy-2-propoxyethyl)octanedioic acid has a molecular weight of 668.86 g/mol, XLogP of 5.96, 32 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxy-1,1,2,2-tetraethoxyethyl)-2-(1,1,2-triethoxy-2-propoxyethyl)octanedioic acid is sourced from PubChem (CID 90312367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).