4-hexan-3-yloxy-4-oxobutanoic acid

C10H18O4 — CID 87375600

IUPAC4-hexan-3-yloxy-4-oxobutanoic acid
SMILESCCCC(CC)OC(=O)CCC(=O)O
InChIInChI=1S/C10H18O4/c1-3-5-8(4-2)14-10(13)7-6-9(11)12/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyQHTUOMORHKWRCP-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.97
Rot. Bonds7

About 4-hexan-3-yloxy-4-oxobutanoic acid

4-hexan-3-yloxy-4-oxobutanoic acid (PubChem CID 87375600) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 4-hexan-3-yloxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-hexan-3-yloxy-4-oxobutanoic acid
PubChem CID87375600
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name4-hexan-3-yloxy-4-oxobutanoic acid
SMILESCCCC(CC)OC(=O)CCC(=O)O
InChIInChI=1S/C10H18O4/c1-3-5-8(4-2)14-10(13)7-6-9(11)12/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyQHTUOMORHKWRCP-UHFFFAOYSA-N
XLogP1.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-hexan-3-yloxy-5-oxopentanoic acid
CID 87743256
hexan-3-yl 4-oxopentanoate
CID 175450445
hexan-3-yl 3-iodopropanoate
CID 121429212
4-hexanoyloxyhexanoic acid
CID 91375951
dioctan-3-yl butanedioate
CID 22101652
5-icosanoyloxyheptanoic acid
CID 138303172
6-nonan-3-yloxy-6-oxohexanoic acid
CID 88691174
12-heptadecanoyloxytetradecanoic acid
CID 133049066
7-oxo-7-undecan-3-yloxyheptanoic acid
CID 164591298
1-O-heptan-2-yl 4-O-hexan-3-yl butanedioate
CID 91702208
15-octadecanoyloxyheptadecanoic acid
CID 133049342
13-tetradecanoyloxypentadecanoic acid
CID 133048378

Frequently Asked Questions

What is the IUPAC name of 4-hexan-3-yloxy-4-oxobutanoic acid?
The IUPAC name of 4-hexan-3-yloxy-4-oxobutanoic acid (CID 87375600) is 4-hexan-3-yloxy-4-oxobutanoic acid.
What is the SMILES notation for 4-hexan-3-yloxy-4-oxobutanoic acid?
The canonical SMILES for 4-hexan-3-yloxy-4-oxobutanoic acid is CCCC(CC)OC(=O)CCC(=O)O.
What is the InChIKey of 4-hexan-3-yloxy-4-oxobutanoic acid?
The InChIKey is QHTUOMORHKWRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-3-5-8(4-2)14-10(13)7-6-9(11)12/h8H,3-7H2,1-2H3,(H,11,12).
What are the key properties of 4-hexan-3-yloxy-4-oxobutanoic acid?
4-hexan-3-yloxy-4-oxobutanoic acid has a molecular weight of 202.25 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexan-3-yloxy-4-oxobutanoic acid is sourced from PubChem (CID 87375600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).