2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid

C18H34O4 — CID 174448330

IUPAC2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid
SMILESCCCCCCCCCCC(CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C18H34O4/c1-5-6-7-8-9-10-11-12-13-15(17(20)21)14-16(19)22-18(2,3)4/h15H,5-14H2,1-4H3,(H,20,21)
InChIKeyGLHPZBNGERKSCI-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.95
Rot. Bonds12

About 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid

2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid (PubChem CID 174448330) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid
PubChem CID174448330
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid
SMILESCCCCCCCCCCC(CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C18H34O4/c1-5-6-7-8-9-10-11-12-13-15(17(20)21)14-16(19)22-18(2,3)4/h15H,5-14H2,1-4H3,(H,20,21)
InChIKeyGLHPZBNGERKSCI-UHFFFAOYSA-N
XLogP4.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
CID 54031872
(2S,4S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
CID 54031873
tert-butyl (3S)-3-aminodecanoate
CID 165357180
2-(2-decoxy-2-oxoethyl)octanoic acid
CID 174388453
(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165
tert-butyl 3-methyloctanoate
CID 118562795
(2R)-2-dodecylbutanedioic acid
CID 98461760
2-hexadecylbutanedioic acid;octadecane
CID 174480572
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid (CID 174448330) is 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid is CCCCCCCCCCC(CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid?
The InChIKey is GLHPZBNGERKSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-5-6-7-8-9-10-11-12-13-15(17(20)21)14-16(19)22-18(2,3)4/h15H,5-14H2,1-4H3,(H,20,21).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid?
2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid has a molecular weight of 314.47 g/mol, XLogP of 4.95, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid is sourced from PubChem (CID 174448330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).