2-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]octadecanoic acid

C27H48O8 — CID 174987207

IUPAC2-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)O)C(C)C(=O)OC(C)C(=O)OC(C)C(=O)O
InChIInChI=1S/C27H48O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25(30)31)20(2)26(32)35-22(4)27(33)34-21(3)24(28)29/h20-23H,5-19H2,1-4H3,(H,28,29)(H,30,31)
InChIKeyAPURHZBHABFXIX-UHFFFAOYSA-N
MW500.67 g/mol
LogP6.14
Rot. Bonds22

About 2-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]octadecanoic acid

2-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]octadecanoic acid (PubChem CID 174987207) has the molecular formula C27H48O8 and a molecular weight of 500.67 g/mol. Its IUPAC name is 2-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]octadecanoic acid.

Molecular Properties

Compound Name2-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]octadecanoic acid
PubChem CID174987207
Molecular FormulaC27H48O8
Molecular Weight500.67 g/mol
Exact Mass500.33
IUPAC Name2-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)O)C(C)C(=O)OC(C)C(=O)OC(C)C(=O)O
InChIInChI=1S/C27H48O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25(30)31)20(2)26(32)35-22(4)27(33)34-21(3)24(28)29/h20-23H,5-19H2,1-4H3,(H,28,29)(H,30,31)
InChIKeyAPURHZBHABFXIX-UHFFFAOYSA-N
XLogP6.14
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

calcium bis(2-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]octadecanoate)
CID 23618464
2-methyl-3-octadecylbutanedioic acid
CID 21183584
2-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid
CID 141208377
2-(2-tetradecanoyloxypropanoyloxy)propanoic acid
CID 54489487
2,3-di(icosyl)butanedioic acid
CID 140519407
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2-butan-2-ylpentadecanoic acid
CID 87442316
2-dodecyl-3-(22-methyltricosyl)butanedioic acid
CID 139823859
2-(1-hydroxyethyl)nonanoic acid
CID 87790479
hydroxy(oxo)titanium;2-propan-2-yloctadecanoic acid
CID 87354134
2-octadecan-9-ylhexadecanoic acid
CID 87963385
2-decyl-3-hexyldodecanoic acid
CID 23064818

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]octadecanoic acid?
The IUPAC name of 2-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]octadecanoic acid (CID 174987207) is 2-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]octadecanoic acid.
What is the SMILES notation for 2-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]octadecanoic acid?
The canonical SMILES for 2-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]octadecanoic acid is CCCCCCCCCCCCCCCCC(C(=O)O)C(C)C(=O)OC(C)C(=O)OC(C)C(=O)O.
What is the InChIKey of 2-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]octadecanoic acid?
The InChIKey is APURHZBHABFXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25(30)31)20(2)26(32)35-22(4)27(33)34-21(3)24(28)29/h20-23H,5-19H2,1-4H3,(H,28,29)(H,30,31).
What are the key properties of 2-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]octadecanoic acid?
2-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]octadecanoic acid has a molecular weight of 500.67 g/mol, XLogP of 6.14, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]octadecanoic acid is sourced from PubChem (CID 174987207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).