2-(1,2,2,2-tetraethoxy-1-pentoxyethyl)-2-(2,2,2-triethoxy-1-pentoxyethyl)hexanedioic acid

C34H66O13 — CID 154350109

IUPAC2-(1,2,2,2-tetraethoxy-1-pentoxyethyl)-2-(2,2,2-triethoxy-1-pentoxyethyl)hexanedioic acid
SMILESCCCCCOC(C(OCC)(OCC)OCC)C(CCCC(=O)O)(C(=O)O)C(OCC)(OCCCCC)C(OCC)(OCC)OCC
InChIInChI=1S/C34H66O13/c1-10-19-21-26-39-29(32(40-12-3,41-13-4)42-14-5)31(30(37)38,25-23-24-28(35)36)33(43-15-6,47-27-22-20-11-2)34(44-16-7,45-17-8)46-18-9/h29H,10-27H2,1-9H3,(H,35,36)(H,37,38)
InChIKeyZLKCUGMATVULAE-UHFFFAOYSA-N
MW682.89 g/mol
LogP6.35
Rot. Bonds33

About 2-(1,2,2,2-tetraethoxy-1-pentoxyethyl)-2-(2,2,2-triethoxy-1-pentoxyethyl)hexanedioic acid

2-(1,2,2,2-tetraethoxy-1-pentoxyethyl)-2-(2,2,2-triethoxy-1-pentoxyethyl)hexanedioic acid (PubChem CID 154350109) has the molecular formula C34H66O13 and a molecular weight of 682.89 g/mol. Its IUPAC name is 2-(1,2,2,2-tetraethoxy-1-pentoxyethyl)-2-(2,2,2-triethoxy-1-pentoxyethyl)hexanedioic acid.

Molecular Properties

Compound Name2-(1,2,2,2-tetraethoxy-1-pentoxyethyl)-2-(2,2,2-triethoxy-1-pentoxyethyl)hexanedioic acid
PubChem CID154350109
Molecular FormulaC34H66O13
Molecular Weight682.89 g/mol
Exact Mass682.45
IUPAC Name2-(1,2,2,2-tetraethoxy-1-pentoxyethyl)-2-(2,2,2-triethoxy-1-pentoxyethyl)hexanedioic acid
SMILESCCCCCOC(C(OCC)(OCC)OCC)C(CCCC(=O)O)(C(=O)O)C(OCC)(OCCCCC)C(OCC)(OCC)OCC
InChIInChI=1S/C34H66O13/c1-10-19-21-26-39-29(32(40-12-3,41-13-4)42-14-5)31(30(37)38,25-23-24-28(35)36)33(43-15-6,47-27-22-20-11-2)34(44-16-7,45-17-8)46-18-9/h29H,10-27H2,1-9H3,(H,35,36)(H,37,38)
InChIKeyZLKCUGMATVULAE-UHFFFAOYSA-N
XLogP6.35
TPSA157.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.89
LogP ≤ 56.35
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-bis[1-(2-hexoxyethoxy)ethyl]hexanedioic acid
CID 87149204
15-tetradecoxyoctacosanoic acid
CID 123678388
5,5-diethoxyhexanoic acid
CID 174569404
4-pentadecan-8-yloxybutanoic acid
CID 138728813
9-oxo-9-[1,2,2-triethoxy-2-pentoxy-1-(3,3,4-triethoxy-4-pentoxybutan-2-yl)oxyethoxy]nonanoic acid
CID 90229953
5-(1,3-dihydroxynonadecan-2-yloxy)pentanoic acid
CID 87317009
2,2-dipentylhexanedioic acid
CID 87342784
2-dodecoxy-2-methyltetradecanoic acid
CID 88959462
18-(12-hydroxyoctadecoxy)octadecanoic acid
CID 121473917
10-decoxy-9-hydroxyoctadecanoic acid
CID 150670526
18,21-dihydroxytriacontanoic acid
CID 169277047

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,2,2-tetraethoxy-1-pentoxyethyl)-2-(2,2,2-triethoxy-1-pentoxyethyl)hexanedioic acid?
The IUPAC name of 2-(1,2,2,2-tetraethoxy-1-pentoxyethyl)-2-(2,2,2-triethoxy-1-pentoxyethyl)hexanedioic acid (CID 154350109) is 2-(1,2,2,2-tetraethoxy-1-pentoxyethyl)-2-(2,2,2-triethoxy-1-pentoxyethyl)hexanedioic acid.
What is the SMILES notation for 2-(1,2,2,2-tetraethoxy-1-pentoxyethyl)-2-(2,2,2-triethoxy-1-pentoxyethyl)hexanedioic acid?
The canonical SMILES for 2-(1,2,2,2-tetraethoxy-1-pentoxyethyl)-2-(2,2,2-triethoxy-1-pentoxyethyl)hexanedioic acid is CCCCCOC(C(OCC)(OCC)OCC)C(CCCC(=O)O)(C(=O)O)C(OCC)(OCCCCC)C(OCC)(OCC)OCC.
What is the InChIKey of 2-(1,2,2,2-tetraethoxy-1-pentoxyethyl)-2-(2,2,2-triethoxy-1-pentoxyethyl)hexanedioic acid?
The InChIKey is ZLKCUGMATVULAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O13/c1-10-19-21-26-39-29(32(40-12-3,41-13-4)42-14-5)31(30(37)38,25-23-24-28(35)36)33(43-15-6,47-27-22-20-11-2)34(44-16-7,45-17-8)46-18-9/h29H,10-27H2,1-9H3,(H,35,36)(H,37,38).
What are the key properties of 2-(1,2,2,2-tetraethoxy-1-pentoxyethyl)-2-(2,2,2-triethoxy-1-pentoxyethyl)hexanedioic acid?
2-(1,2,2,2-tetraethoxy-1-pentoxyethyl)-2-(2,2,2-triethoxy-1-pentoxyethyl)hexanedioic acid has a molecular weight of 682.89 g/mol, XLogP of 6.35, 33 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-pentoxyethyl)-2-(2,2,2-triethoxy-1-pentoxyethyl)hexanedioic acid is sourced from PubChem (CID 154350109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).