2,2-dibutyl-6-[3-[2-[3-(5-carboxypentyl)oxiran-2-yl]ethyl]oxiran-2-yl]hexanoic acid

C26H46O6 — CID 54531231

IUPAC2,2-dibutyl-6-[3-[2-[3-(5-carboxypentyl)oxiran-2-yl]ethyl]oxiran-2-yl]hexanoic acid
SMILESCCCCC(CCCC)(CCCCC1OC1CCC1OC1CCCCCC(=O)O)C(=O)O
InChIInChI=1S/C26H46O6/c1-3-5-17-26(25(29)30,18-6-4-2)19-11-10-13-21-23(32-21)16-15-22-20(31-22)12-8-7-9-14-24(27)28/h20-23H,3-19H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyYWRQSJFXWFEXDG-UHFFFAOYSA-N
MW454.65 g/mol
LogP6.35
Rot. Bonds21

About 2,2-dibutyl-6-[3-[2-[3-(5-carboxypentyl)oxiran-2-yl]ethyl]oxiran-2-yl]hexanoic acid

2,2-dibutyl-6-[3-[2-[3-(5-carboxypentyl)oxiran-2-yl]ethyl]oxiran-2-yl]hexanoic acid (PubChem CID 54531231) has the molecular formula C26H46O6 and a molecular weight of 454.65 g/mol. Its IUPAC name is 2,2-dibutyl-6-[3-[2-[3-(5-carboxypentyl)oxiran-2-yl]ethyl]oxiran-2-yl]hexanoic acid.

Molecular Properties

Compound Name2,2-dibutyl-6-[3-[2-[3-(5-carboxypentyl)oxiran-2-yl]ethyl]oxiran-2-yl]hexanoic acid
PubChem CID54531231
Molecular FormulaC26H46O6
Molecular Weight454.65 g/mol
Exact Mass454.33
IUPAC Name2,2-dibutyl-6-[3-[2-[3-(5-carboxypentyl)oxiran-2-yl]ethyl]oxiran-2-yl]hexanoic acid
SMILESCCCCC(CCCC)(CCCCC1OC1CCC1OC1CCCCCC(=O)O)C(=O)O
InChIInChI=1S/C26H46O6/c1-3-5-17-26(25(29)30,18-6-4-2)19-11-10-13-21-23(32-21)16-15-22-20(31-22)12-8-7-9-14-24(27)28/h20-23H,3-19H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyYWRQSJFXWFEXDG-UHFFFAOYSA-N
XLogP6.35
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-dibutyl-6-[3-[2-[3-(5-carboxypentyl)oxiran-2-yl]ethyl]oxiran-2-yl]hexanoic acid with MolForge

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Related Compounds

9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
CID 98092610
iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)
CID 153323059
5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
CID 656738
2,2-dioctylnonanedioic acid
CID 19037211
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-didecylheptanedioic acid
CID 123371306
2,2-di(docosyl)nonanedioic acid
CID 88541334
8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid
CID 87164539
17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid
CID 118711036
18-[(2R,3S)-3-ethyloxiran-2-yl]octadecanoic acid
CID 118711037
2,2-dipentylhexanedioic acid
CID 87342784
2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid
CID 175984062

Frequently Asked Questions

What is the IUPAC name of 2,2-dibutyl-6-[3-[2-[3-(5-carboxypentyl)oxiran-2-yl]ethyl]oxiran-2-yl]hexanoic acid?
The IUPAC name of 2,2-dibutyl-6-[3-[2-[3-(5-carboxypentyl)oxiran-2-yl]ethyl]oxiran-2-yl]hexanoic acid (CID 54531231) is 2,2-dibutyl-6-[3-[2-[3-(5-carboxypentyl)oxiran-2-yl]ethyl]oxiran-2-yl]hexanoic acid.
What is the SMILES notation for 2,2-dibutyl-6-[3-[2-[3-(5-carboxypentyl)oxiran-2-yl]ethyl]oxiran-2-yl]hexanoic acid?
The canonical SMILES for 2,2-dibutyl-6-[3-[2-[3-(5-carboxypentyl)oxiran-2-yl]ethyl]oxiran-2-yl]hexanoic acid is CCCCC(CCCC)(CCCCC1OC1CCC1OC1CCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2,2-dibutyl-6-[3-[2-[3-(5-carboxypentyl)oxiran-2-yl]ethyl]oxiran-2-yl]hexanoic acid?
The InChIKey is YWRQSJFXWFEXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O6/c1-3-5-17-26(25(29)30,18-6-4-2)19-11-10-13-21-23(32-21)16-15-22-20(31-22)12-8-7-9-14-24(27)28/h20-23H,3-19H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2,2-dibutyl-6-[3-[2-[3-(5-carboxypentyl)oxiran-2-yl]ethyl]oxiran-2-yl]hexanoic acid?
2,2-dibutyl-6-[3-[2-[3-(5-carboxypentyl)oxiran-2-yl]ethyl]oxiran-2-yl]hexanoic acid has a molecular weight of 454.65 g/mol, XLogP of 6.35, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibutyl-6-[3-[2-[3-(5-carboxypentyl)oxiran-2-yl]ethyl]oxiran-2-yl]hexanoic acid is sourced from PubChem (CID 54531231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).