heptyl 2-ethoxypropanoate

C12H24O3 — CID 175702782

IUPACheptyl 2-ethoxypropanoate
SMILESCCCCCCCOC(=O)C(C)OCC
InChIInChI=1S/C12H24O3/c1-4-6-7-8-9-10-15-12(13)11(3)14-5-2/h11H,4-10H2,1-3H3
InChIKeyGLACFNFTUNAPOC-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.92
Rot. Bonds9

About heptyl 2-ethoxypropanoate

heptyl 2-ethoxypropanoate (PubChem CID 175702782) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is heptyl 2-ethoxypropanoate.

Molecular Properties

Compound Nameheptyl 2-ethoxypropanoate
PubChem CID175702782
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Nameheptyl 2-ethoxypropanoate
SMILESCCCCCCCOC(=O)C(C)OCC
InChIInChI=1S/C12H24O3/c1-4-6-7-8-9-10-15-12(13)11(3)14-5-2/h11H,4-10H2,1-3H3
InChIKeyGLACFNFTUNAPOC-UHFFFAOYSA-N
XLogP2.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-nonoxypropanoate
CID 88680880
hexyl 2-phosphanyloxypropanoate
CID 19783897
decyl 2-[(2-methylpropan-2-yl)oxy]propanoate
CID 175299623
heptyl 2-aminopropanoate
CID 14657662
heptadecyl (2S)-2-aminopropanoate
CID 122384608
bis(octadec-9-enyl) 2,3-diethoxybutanedioate
CID 123401106
methyl (2S)-2-hexoxypropanoate
CID 103337819
methyl 2-dodecoxypropanoate
CID 86244254
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395

Frequently Asked Questions

What is the IUPAC name of heptyl 2-ethoxypropanoate?
The IUPAC name of heptyl 2-ethoxypropanoate (CID 175702782) is heptyl 2-ethoxypropanoate.
What is the SMILES notation for heptyl 2-ethoxypropanoate?
The canonical SMILES for heptyl 2-ethoxypropanoate is CCCCCCCOC(=O)C(C)OCC.
What is the InChIKey of heptyl 2-ethoxypropanoate?
The InChIKey is GLACFNFTUNAPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-4-6-7-8-9-10-15-12(13)11(3)14-5-2/h11H,4-10H2,1-3H3.
What are the key properties of heptyl 2-ethoxypropanoate?
heptyl 2-ethoxypropanoate has a molecular weight of 216.32 g/mol, XLogP of 2.92, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-ethoxypropanoate is sourced from PubChem (CID 175702782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).