ethyl 3-propylheptanoate

C12H24O2 — CID 14867889

IUPACethyl 3-propylheptanoate
SMILESCCCCC(CCC)CC(=O)OCC
InChIInChI=1S/C12H24O2/c1-4-7-9-11(8-5-2)10-12(13)14-6-3/h11H,4-10H2,1-3H3
InChIKeyUVXKKMRUCQONGN-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.55
Rot. Bonds8

About ethyl 3-propylheptanoate

ethyl 3-propylheptanoate (PubChem CID 14867889) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is ethyl 3-propylheptanoate.

Molecular Properties

Compound Nameethyl 3-propylheptanoate
PubChem CID14867889
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Nameethyl 3-propylheptanoate
SMILESCCCCC(CCC)CC(=O)OCC
InChIInChI=1S/C12H24O2/c1-4-7-9-11(8-5-2)10-12(13)14-6-3/h11H,4-10H2,1-3H3
InChIKeyUVXKKMRUCQONGN-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-propylheptanoate?
The IUPAC name of ethyl 3-propylheptanoate (CID 14867889) is ethyl 3-propylheptanoate.
What is the SMILES notation for ethyl 3-propylheptanoate?
The canonical SMILES for ethyl 3-propylheptanoate is CCCCC(CCC)CC(=O)OCC.
What is the InChIKey of ethyl 3-propylheptanoate?
The InChIKey is UVXKKMRUCQONGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-4-7-9-11(8-5-2)10-12(13)14-6-3/h11H,4-10H2,1-3H3.
What are the key properties of ethyl 3-propylheptanoate?
ethyl 3-propylheptanoate has a molecular weight of 200.32 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-propylheptanoate is sourced from PubChem (CID 14867889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).