2-heptan-4-yloxyacetic acid

C9H18O3 — CID 88738639

IUPAC2-heptan-4-yloxyacetic acid
SMILESCCCC(CCC)OCC(=O)O
InChIInChI=1S/C9H18O3/c1-3-5-8(6-4-2)12-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyPFUTZPJMWHYFKT-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.06
Rot. Bonds7

About 2-heptan-4-yloxyacetic acid

2-heptan-4-yloxyacetic acid (PubChem CID 88738639) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-heptan-4-yloxyacetic acid.

Molecular Properties

Compound Name2-heptan-4-yloxyacetic acid
PubChem CID88738639
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name2-heptan-4-yloxyacetic acid
SMILESCCCC(CCC)OCC(=O)O
InChIInChI=1S/C9H18O3/c1-3-5-8(6-4-2)12-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyPFUTZPJMWHYFKT-UHFFFAOYSA-N
XLogP2.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-hydroxypentan-2-yloxy)acetic acid
CID 91235022
2-heptan-4-yloxyacetamide
CID 145257872
2-[(2R)-butan-2-yl]oxyacetic acid
CID 92979817
2-(3-amino-1-chloroheptan-4-yl)oxyacetic acid
CID 89053345
2-(2-hexyldecanoyloxy)acetic acid
CID 11659661
(4S)-4-acetyloxyheptanoic acid
CID 166058872
2-ethoxypentyl hydrogen carbonate
CID 139923190
(313C)heptan-4-yl acetate
CID 117065532
2-(1-hexoxyhexadecoxy)acetic acid
CID 175401569
2-(2-butyloctanoyloxy)acetic acid
CID 11601324
4-hexan-3-yloxy-4-oxobutanoic acid
CID 87375600
acetic acid;4-octan-4-yloxyoctane
CID 175036803

Frequently Asked Questions

What is the IUPAC name of 2-heptan-4-yloxyacetic acid?
The IUPAC name of 2-heptan-4-yloxyacetic acid (CID 88738639) is 2-heptan-4-yloxyacetic acid.
What is the SMILES notation for 2-heptan-4-yloxyacetic acid?
The canonical SMILES for 2-heptan-4-yloxyacetic acid is CCCC(CCC)OCC(=O)O.
What is the InChIKey of 2-heptan-4-yloxyacetic acid?
The InChIKey is PFUTZPJMWHYFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-3-5-8(6-4-2)12-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11).
What are the key properties of 2-heptan-4-yloxyacetic acid?
2-heptan-4-yloxyacetic acid has a molecular weight of 174.24 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-4-yloxyacetic acid is sourced from PubChem (CID 88738639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).