2-[2-(2-methylheptan-4-yloxy)-2-oxoethyl]hexanoic acid

C16H30O4 — CID 152693717

IUPAC2-[2-(2-methylheptan-4-yloxy)-2-oxoethyl]hexanoic acid
SMILESCCCCC(CC(=O)OC(CCC)CC(C)C)C(=O)O
InChIInChI=1S/C16H30O4/c1-5-7-9-13(16(18)19)11-15(17)20-14(8-6-2)10-12(3)4/h12-14H,5-11H2,1-4H3,(H,18,19)
InChIKeyZQCGQLIXHYKCSN-UHFFFAOYSA-N
MW286.41 g/mol
LogP4.03
Rot. Bonds11

About 2-[2-(2-methylheptan-4-yloxy)-2-oxoethyl]hexanoic acid

2-[2-(2-methylheptan-4-yloxy)-2-oxoethyl]hexanoic acid (PubChem CID 152693717) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 2-[2-(2-methylheptan-4-yloxy)-2-oxoethyl]hexanoic acid.

Molecular Properties

Compound Name2-[2-(2-methylheptan-4-yloxy)-2-oxoethyl]hexanoic acid
PubChem CID152693717
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name2-[2-(2-methylheptan-4-yloxy)-2-oxoethyl]hexanoic acid
SMILESCCCCC(CC(=O)OC(CCC)CC(C)C)C(=O)O
InChIInChI=1S/C16H30O4/c1-5-7-9-13(16(18)19)11-15(17)20-14(8-6-2)10-12(3)4/h12-14H,5-11H2,1-4H3,(H,18,19)
InChIKeyZQCGQLIXHYKCSN-UHFFFAOYSA-N
XLogP4.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-decan-3-yloxy-2-oxoethyl)hexanoic acid
CID 141394473
bis(2-methyloctan-4-yl) hexanedioate
CID 88664720
phosphane;2-propylhexanoic acid
CID 87429538
λ2-stannane;2-propylhexanoic acid
CID 174232814
CID 87238691
CID 87238691
CID 87702087
CID 87702087
2-(2-decoxy-2-oxoethyl)octanoic acid
CID 174388453
2-butyl-18-methylnonadecanoic acid
CID 22376972
2-methylnonan-4-yl 2,2-dimethylpropanoate
CID 140617078
2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid
CID 174448330
azane;2,7-dibutyloctanedioic acid
CID 174821009
2-(2-ethoxy-2-oxoethyl)-4-methylpentanoic acid
CID 14303036

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylheptan-4-yloxy)-2-oxoethyl]hexanoic acid?
The IUPAC name of 2-[2-(2-methylheptan-4-yloxy)-2-oxoethyl]hexanoic acid (CID 152693717) is 2-[2-(2-methylheptan-4-yloxy)-2-oxoethyl]hexanoic acid.
What is the SMILES notation for 2-[2-(2-methylheptan-4-yloxy)-2-oxoethyl]hexanoic acid?
The canonical SMILES for 2-[2-(2-methylheptan-4-yloxy)-2-oxoethyl]hexanoic acid is CCCCC(CC(=O)OC(CCC)CC(C)C)C(=O)O.
What is the InChIKey of 2-[2-(2-methylheptan-4-yloxy)-2-oxoethyl]hexanoic acid?
The InChIKey is ZQCGQLIXHYKCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-5-7-9-13(16(18)19)11-15(17)20-14(8-6-2)10-12(3)4/h12-14H,5-11H2,1-4H3,(H,18,19).
What are the key properties of 2-[2-(2-methylheptan-4-yloxy)-2-oxoethyl]hexanoic acid?
2-[2-(2-methylheptan-4-yloxy)-2-oxoethyl]hexanoic acid has a molecular weight of 286.41 g/mol, XLogP of 4.03, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylheptan-4-yloxy)-2-oxoethyl]hexanoic acid is sourced from PubChem (CID 152693717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).