non-1-en-4-yl propanoate

C12H22O2 — CID 139804434

IUPACnon-1-en-4-yl propanoate
SMILESC=CCC(CCCCC)OC(=O)CC
InChIInChI=1S/C12H22O2/c1-4-7-8-10-11(9-5-2)14-12(13)6-3/h5,11H,2,4,6-10H2,1,3H3
InChIKeyUDHKMXBUDGYWAO-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.46
Rot. Bonds8

About non-1-en-4-yl propanoate

non-1-en-4-yl propanoate (PubChem CID 139804434) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is non-1-en-4-yl propanoate.

Molecular Properties

Compound Namenon-1-en-4-yl propanoate
PubChem CID139804434
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namenon-1-en-4-yl propanoate
SMILESC=CCC(CCCCC)OC(=O)CC
InChIInChI=1S/C12H22O2/c1-4-7-8-10-11(9-5-2)14-12(13)6-3/h5,11H,2,4,6-10H2,1,3H3
InChIKeyUDHKMXBUDGYWAO-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tetradecan-6-yl propanoate
CID 15483723
octadecan-7-yl propanoate
CID 87732278
nonadec-1-en-4-yl prop-2-enoate
CID 11393552
tert-butyl [(4R)-heptadec-1-en-4-yl] carbonate
CID 46834775
1-oxohexadecan-3-yl tetradecanoate
CID 54377556
1-oxotridecan-3-yl heptadecanoate
CID 54507993
1-oxopentadecan-3-yl octadecanoate
CID 54081284
1-oxotetradecan-3-yl tetradecanoate
CID 19756105
4-methoxynon-1-ene
CID 13284925
dec-9-en-3-yl nonanoate
CID 173316270
dodec-1-en-4-yl 8-(2,3-dihydroxypropylamino)octanoate
CID 169006531
icosan-8-yl dodecanoate
CID 175390267

Frequently Asked Questions

What is the IUPAC name of non-1-en-4-yl propanoate?
The IUPAC name of non-1-en-4-yl propanoate (CID 139804434) is non-1-en-4-yl propanoate.
What is the SMILES notation for non-1-en-4-yl propanoate?
The canonical SMILES for non-1-en-4-yl propanoate is C=CCC(CCCCC)OC(=O)CC.
What is the InChIKey of non-1-en-4-yl propanoate?
The InChIKey is UDHKMXBUDGYWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-7-8-10-11(9-5-2)14-12(13)6-3/h5,11H,2,4,6-10H2,1,3H3.
What are the key properties of non-1-en-4-yl propanoate?
non-1-en-4-yl propanoate has a molecular weight of 198.31 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for non-1-en-4-yl propanoate is sourced from PubChem (CID 139804434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).