2-(2-decan-3-yloxy-2-oxoethyl)hexanoic acid

C18H34O4 — CID 141394473

IUPAC2-(2-decan-3-yloxy-2-oxoethyl)hexanoic acid
SMILESCCCCCCCC(CC)OC(=O)CC(CCCC)C(=O)O
InChIInChI=1S/C18H34O4/c1-4-7-9-10-11-13-16(6-3)22-17(19)14-15(18(20)21)12-8-5-2/h15-16H,4-14H2,1-3H3,(H,20,21)
InChIKeyZEHRTRCSQHEQSN-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.95
Rot. Bonds14

About 2-(2-decan-3-yloxy-2-oxoethyl)hexanoic acid

2-(2-decan-3-yloxy-2-oxoethyl)hexanoic acid (PubChem CID 141394473) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-(2-decan-3-yloxy-2-oxoethyl)hexanoic acid.

Molecular Properties

Compound Name2-(2-decan-3-yloxy-2-oxoethyl)hexanoic acid
PubChem CID141394473
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name2-(2-decan-3-yloxy-2-oxoethyl)hexanoic acid
SMILESCCCCCCCC(CC)OC(=O)CC(CCCC)C(=O)O
InChIInChI=1S/C18H34O4/c1-4-7-9-10-11-13-16(6-3)22-17(19)14-15(18(20)21)12-8-5-2/h15-16H,4-14H2,1-3H3,(H,20,21)
InChIKeyZEHRTRCSQHEQSN-UHFFFAOYSA-N
XLogP4.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
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

ditetradecan-3-yl 2-hydroxybutanedioate
CID 142738536
2-[2-(2-methylheptan-4-yloxy)-2-oxoethyl]hexanoic acid
CID 152693717
2-(2-decoxy-2-oxoethyl)octanoic acid
CID 174388453
tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl octanoate
CID 22035452
octan-3-yl tetracosanoate
CID 87222171
tetradecan-3-yl butanoate
CID 551228
undecan-3-yl nonanoate
CID 140749833
dodecan-3-yl pentadecanoate
CID 54131907
dioctan-3-yl butanedioate
CID 22101652
henicosan-3-yl hydrogen carbonate
CID 87300438
2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid
CID 174448330

Frequently Asked Questions

What is the IUPAC name of 2-(2-decan-3-yloxy-2-oxoethyl)hexanoic acid?
The IUPAC name of 2-(2-decan-3-yloxy-2-oxoethyl)hexanoic acid (CID 141394473) is 2-(2-decan-3-yloxy-2-oxoethyl)hexanoic acid.
What is the SMILES notation for 2-(2-decan-3-yloxy-2-oxoethyl)hexanoic acid?
The canonical SMILES for 2-(2-decan-3-yloxy-2-oxoethyl)hexanoic acid is CCCCCCCC(CC)OC(=O)CC(CCCC)C(=O)O.
What is the InChIKey of 2-(2-decan-3-yloxy-2-oxoethyl)hexanoic acid?
The InChIKey is ZEHRTRCSQHEQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-4-7-9-10-11-13-16(6-3)22-17(19)14-15(18(20)21)12-8-5-2/h15-16H,4-14H2,1-3H3,(H,20,21).
What are the key properties of 2-(2-decan-3-yloxy-2-oxoethyl)hexanoic acid?
2-(2-decan-3-yloxy-2-oxoethyl)hexanoic acid has a molecular weight of 314.47 g/mol, XLogP of 4.95, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-decan-3-yloxy-2-oxoethyl)hexanoic acid is sourced from PubChem (CID 141394473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).