(4S)-4-acetyloxyheptanoic acid

C9H16O4 — CID 166058872

IUPAC(4S)-4-acetyloxyheptanoic acid
SMILESCCC[C@@H](CCC(=O)O)OC(C)=O
InChIInChI=1S/C9H16O4/c1-3-4-8(13-7(2)10)5-6-9(11)12/h8H,3-6H2,1-2H3,(H,11,12)/t8-/m0/s1
InChIKeyLCJNFUIKUGLOMY-QMMMGPOBSA-N
MW188.22 g/mol
LogP1.58
Rot. Bonds6

About (4S)-4-acetyloxyheptanoic acid

(4S)-4-acetyloxyheptanoic acid (PubChem CID 166058872) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (4S)-4-acetyloxyheptanoic acid.

Molecular Properties

Compound Name(4S)-4-acetyloxyheptanoic acid
PubChem CID166058872
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(4S)-4-acetyloxyheptanoic acid
SMILESCCC[C@@H](CCC(=O)O)OC(C)=O
InChIInChI=1S/C9H16O4/c1-3-4-8(13-7(2)10)5-6-9(11)12/h8H,3-6H2,1-2H3,(H,11,12)/t8-/m0/s1
InChIKeyLCJNFUIKUGLOMY-QMMMGPOBSA-N
XLogP1.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(313C)heptan-4-yl acetate
CID 117065532
4-acetyloxynonanoic acid
CID 168891082
9-acetyloxyhexadecanoic acid
CID 134813994
9-acetyloxydocosanoic acid
CID 86038226
1-bromopentan-2-yl acetate
CID 14264119
4-acetyloxy-5-(difluoromethoxy)pentanoic acid
CID 156522749
4,10-dimethyltridecan-7-yl acetate
CID 87224928
4-acetyloxypentanoic acid
CID 14737198
8-carboxyoxyundecanoic acid
CID 11053939
(2R)-2-acetyloxypentanedioic acid
CID 150835341
4-hexan-3-yloxy-4-oxobutanoic acid
CID 87375600
4-hexadecanoyloxyheptadecanoic acid
CID 133048871

Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetyloxyheptanoic acid?
The IUPAC name of (4S)-4-acetyloxyheptanoic acid (CID 166058872) is (4S)-4-acetyloxyheptanoic acid.
What is the SMILES notation for (4S)-4-acetyloxyheptanoic acid?
The canonical SMILES for (4S)-4-acetyloxyheptanoic acid is CCC[C@@H](CCC(=O)O)OC(C)=O.
What is the InChIKey of (4S)-4-acetyloxyheptanoic acid?
The InChIKey is LCJNFUIKUGLOMY-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-4-8(13-7(2)10)5-6-9(11)12/h8H,3-6H2,1-2H3,(H,11,12)/t8-/m0/s1.
What are the key properties of (4S)-4-acetyloxyheptanoic acid?
(4S)-4-acetyloxyheptanoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-acetyloxyheptanoic acid is sourced from PubChem (CID 166058872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).