bis(1-(2-hexoxyethoxy)ethanol);pentanedioic acid

C25H52O10 — CID 88821065

IUPACbis(1-(2-hexoxyethoxy)ethanol);pentanedioic acid
SMILESCCCCCCOCCOC(C)O.CCCCCCOCCOC(C)O.O=C(O)CCCC(=O)O
InChIInChI=1S/2C10H22O3.C5H8O4/c2*1-3-4-5-6-7-12-8-9-13-10(2)11;6-4(7)2-1-3-5(8)9/h2*10-11H,3-9H2,1-2H3;1-3H2,(H,6,7)(H,8,9)
InChIKeyVPPDWFCSHIAHAA-UHFFFAOYSA-N
MW512.68 g/mol
LogP4.20
Rot. Bonds22

About bis(1-(2-hexoxyethoxy)ethanol);pentanedioic acid

bis(1-(2-hexoxyethoxy)ethanol);pentanedioic acid (PubChem CID 88821065) has the molecular formula C25H52O10 and a molecular weight of 512.68 g/mol. Its IUPAC name is bis(1-(2-hexoxyethoxy)ethanol);pentanedioic acid.

Molecular Properties

Compound Namebis(1-(2-hexoxyethoxy)ethanol);pentanedioic acid
PubChem CID88821065
Molecular FormulaC25H52O10
Molecular Weight512.68 g/mol
Exact Mass512.36
IUPAC Namebis(1-(2-hexoxyethoxy)ethanol);pentanedioic acid
SMILESCCCCCCOCCOC(C)O.CCCCCCOCCOC(C)O.O=C(O)CCCC(=O)O
InChIInChI=1S/2C10H22O3.C5H8O4/c2*1-3-4-5-6-7-12-8-9-13-10(2)11;6-4(7)2-1-3-5(8)9/h2*10-11H,3-9H2,1-2H3;1-3H2,(H,6,7)(H,8,9)
InChIKeyVPPDWFCSHIAHAA-UHFFFAOYSA-N
XLogP4.20
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

15-pentoxypentadecanoic acid
CID 89280169
3-(2-heptoxyethoxy)propanoic acid
CID 71368458
2,2-bis[1-(2-hexoxyethoxy)ethyl]hexanedioic acid
CID 87149204
acetic acid;dodecanoic acid;1-tetradecoxytetradecane
CID 158382459
18-(12-hydroxyoctadecoxy)octadecanoic acid
CID 121473917
1-heptacontoxyethanol
CID 169098461
4-(2-butoxyethoxy)pentanoic acid
CID 62213441
5-[(2R)-2,3-dihexadecoxypropoxy]-5-oxopentanoic acid
CID 18633107
1-pentoxyethanol
CID 19598527
heptanoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 87510106
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 175716129
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 175716151

Frequently Asked Questions

What is the IUPAC name of bis(1-(2-hexoxyethoxy)ethanol);pentanedioic acid?
The IUPAC name of bis(1-(2-hexoxyethoxy)ethanol);pentanedioic acid (CID 88821065) is bis(1-(2-hexoxyethoxy)ethanol);pentanedioic acid.
What is the SMILES notation for bis(1-(2-hexoxyethoxy)ethanol);pentanedioic acid?
The canonical SMILES for bis(1-(2-hexoxyethoxy)ethanol);pentanedioic acid is CCCCCCOCCOC(C)O.CCCCCCOCCOC(C)O.O=C(O)CCCC(=O)O.
What is the InChIKey of bis(1-(2-hexoxyethoxy)ethanol);pentanedioic acid?
The InChIKey is VPPDWFCSHIAHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H22O3.C5H8O4/c2*1-3-4-5-6-7-12-8-9-13-10(2)11;6-4(7)2-1-3-5(8)9/h2*10-11H,3-9H2,1-2H3;1-3H2,(H,6,7)(H,8,9).
What are the key properties of bis(1-(2-hexoxyethoxy)ethanol);pentanedioic acid?
bis(1-(2-hexoxyethoxy)ethanol);pentanedioic acid has a molecular weight of 512.68 g/mol, XLogP of 4.20, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(2-hexoxyethoxy)ethanol);pentanedioic acid is sourced from PubChem (CID 88821065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).