3-[3-[3-[3-[3-[3-[3-[3-(2-methylbutanoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propanoic acid

C29H56O11 — CID 59017707

IUPAC3-[3-[3-[3-[3-[3-[3-[3-(2-methylbutanoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propanoic acid
SMILESCCC(C)C(=O)OCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCC(=O)O
InChIInChI=1S/C29H56O11/c1-3-27(2)29(32)40-25-10-24-38-21-8-20-36-17-6-16-34-13-4-12-33-14-5-15-35-18-7-19-37-22-9-23-39-26-11-28(30)31/h27H,3-26H2,1-2H3,(H,30,31)
InChIKeyBINSDJGIRYSETG-UHFFFAOYSA-N
MW580.76 g/mol
LogP3.90
Rot. Bonds33

About 3-[3-[3-[3-[3-[3-[3-[3-(2-methylbutanoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propanoic acid

3-[3-[3-[3-[3-[3-[3-[3-(2-methylbutanoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propanoic acid (PubChem CID 59017707) has the molecular formula C29H56O11 and a molecular weight of 580.76 g/mol. Its IUPAC name is 3-[3-[3-[3-[3-[3-[3-[3-(2-methylbutanoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-[3-[3-[3-[3-[3-(2-methylbutanoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propanoic acid
PubChem CID59017707
Molecular FormulaC29H56O11
Molecular Weight580.76 g/mol
Exact Mass580.38
IUPAC Name3-[3-[3-[3-[3-[3-[3-[3-(2-methylbutanoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propanoic acid
SMILESCCC(C)C(=O)OCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCC(=O)O
InChIInChI=1S/C29H56O11/c1-3-27(2)29(32)40-25-10-24-38-21-8-20-36-17-6-16-34-13-4-12-33-14-5-15-35-18-7-19-37-22-9-23-39-26-11-28(30)31/h27H,3-26H2,1-2H3,(H,30,31)
InChIKeyBINSDJGIRYSETG-UHFFFAOYSA-N
XLogP3.90
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.76
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R)-2-methylbutanoyl]oxypropanoic acid
CID 89148058
5-butoxy-4-methyl-5-oxopentanoic acid
CID 89400293
3-[3-(4-ethyloctanoyloxy)propoxy]propanoic acid
CID 57094681
3-(oxiran-2-ylmethoxy)propyl 2-methylbutanoate
CID 164730265
propyl (2R)-2-methylbutanoate
CID 86306230
2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate
CID 58473820
3-(2-butan-2-yloxyethoxy)propanoic acid
CID 59266758
2-ethoxyethyl (2R)-2-methylbutanoate
CID 59033497
3-[2-(2-propan-2-yloxyethoxy)ethoxy]propanoic acid
CID 87458033
(4-methyl-3-oxohexyl) 2-methylbutanoate
CID 58175067
3-cyanopropyl 2-methylbutanoate
CID 59866982
trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium
CID 20764960

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-[3-[3-[3-[3-(2-methylbutanoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propanoic acid?
The IUPAC name of 3-[3-[3-[3-[3-[3-[3-[3-(2-methylbutanoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propanoic acid (CID 59017707) is 3-[3-[3-[3-[3-[3-[3-[3-(2-methylbutanoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propanoic acid.
What is the SMILES notation for 3-[3-[3-[3-[3-[3-[3-[3-(2-methylbutanoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propanoic acid?
The canonical SMILES for 3-[3-[3-[3-[3-[3-[3-[3-(2-methylbutanoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propanoic acid is CCC(C)C(=O)OCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCC(=O)O.
What is the InChIKey of 3-[3-[3-[3-[3-[3-[3-[3-(2-methylbutanoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propanoic acid?
The InChIKey is BINSDJGIRYSETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O11/c1-3-27(2)29(32)40-25-10-24-38-21-8-20-36-17-6-16-34-13-4-12-33-14-5-15-35-18-7-19-37-22-9-23-39-26-11-28(30)31/h27H,3-26H2,1-2H3,(H,30,31).
What are the key properties of 3-[3-[3-[3-[3-[3-[3-[3-(2-methylbutanoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propanoic acid?
3-[3-[3-[3-[3-[3-[3-[3-(2-methylbutanoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propanoic acid has a molecular weight of 580.76 g/mol, XLogP of 3.90, 33 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[3-[3-[3-[3-[3-(2-methylbutanoyloxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propanoic acid is sourced from PubChem (CID 59017707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).