2-[1-(2-methylpropoxy)hexadecoxy]acetic acid

C22H44O4 — CID 175401584

IUPAC2-[1-(2-methylpropoxy)hexadecoxy]acetic acid
SMILESCCCCCCCCCCCCCCCC(OCC(=O)O)OCC(C)C
InChIInChI=1S/C22H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25-18-20(2)3)26-19-21(23)24/h20,22H,4-19H2,1-3H3,(H,23,24)
InChIKeyBPCOBUDKLXEEGD-UHFFFAOYSA-N
MW372.59 g/mol
LogP6.57
Rot. Bonds20

About 2-[1-(2-methylpropoxy)hexadecoxy]acetic acid

2-[1-(2-methylpropoxy)hexadecoxy]acetic acid (PubChem CID 175401584) has the molecular formula C22H44O4 and a molecular weight of 372.59 g/mol. Its IUPAC name is 2-[1-(2-methylpropoxy)hexadecoxy]acetic acid.

Molecular Properties

Compound Name2-[1-(2-methylpropoxy)hexadecoxy]acetic acid
PubChem CID175401584
Molecular FormulaC22H44O4
Molecular Weight372.59 g/mol
Exact Mass372.32
IUPAC Name2-[1-(2-methylpropoxy)hexadecoxy]acetic acid
SMILESCCCCCCCCCCCCCCCC(OCC(=O)O)OCC(C)C
InChIInChI=1S/C22H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25-18-20(2)3)26-19-21(23)24/h20,22H,4-19H2,1-3H3,(H,23,24)
InChIKeyBPCOBUDKLXEEGD-UHFFFAOYSA-N
XLogP6.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hexoxyhexadecoxy)acetic acid
CID 175401569
2-[(Z)-1-ethoxyoctadec-9-enoxy]acetic acid
CID 175306189
2-(1-undecoxyethoxy)acetic acid
CID 122610996
2-(2-hexyldecanoyloxy)acetic acid
CID 11659661
3-methylnonadecanoic acid
CID 13392624
(3S)-3-methylhexadecanoic acid
CID 54227409
3-[1-(2,3-dihydroxypropoxy)dodecoxy]propane-1,2-diol
CID 23193769
2-(2-butyloctanoyloxy)acetic acid
CID 11601324
6,6-bis(2-ethylhexoxy)hexanoic acid
CID 174259034
docosanoic acid;2-methylpentadecane
CID 161174634
16-methylheptadecanoic acid;tetradecane
CID 162095206
8-methylhexadecanoic acid
CID 5312298

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylpropoxy)hexadecoxy]acetic acid?
The IUPAC name of 2-[1-(2-methylpropoxy)hexadecoxy]acetic acid (CID 175401584) is 2-[1-(2-methylpropoxy)hexadecoxy]acetic acid.
What is the SMILES notation for 2-[1-(2-methylpropoxy)hexadecoxy]acetic acid?
The canonical SMILES for 2-[1-(2-methylpropoxy)hexadecoxy]acetic acid is CCCCCCCCCCCCCCCC(OCC(=O)O)OCC(C)C.
What is the InChIKey of 2-[1-(2-methylpropoxy)hexadecoxy]acetic acid?
The InChIKey is BPCOBUDKLXEEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25-18-20(2)3)26-19-21(23)24/h20,22H,4-19H2,1-3H3,(H,23,24).
What are the key properties of 2-[1-(2-methylpropoxy)hexadecoxy]acetic acid?
2-[1-(2-methylpropoxy)hexadecoxy]acetic acid has a molecular weight of 372.59 g/mol, XLogP of 6.57, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylpropoxy)hexadecoxy]acetic acid is sourced from PubChem (CID 175401584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).