propyl 2-oxohex-4-enoate

C9H14O3 — CID 57016743

IUPACpropyl 2-oxohex-4-enoate
SMILESCC=CCC(=O)C(=O)OCCC
InChIInChI=1S/C9H14O3/c1-3-5-6-8(10)9(11)12-7-4-2/h3,5H,4,6-7H2,1-2H3
InChIKeyPWNLEOXDISSFFA-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds5

About propyl 2-oxohex-4-enoate

propyl 2-oxohex-4-enoate (PubChem CID 57016743) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is propyl 2-oxohex-4-enoate.

Molecular Properties

Compound Namepropyl 2-oxohex-4-enoate
PubChem CID57016743
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namepropyl 2-oxohex-4-enoate
SMILESCC=CCC(=O)C(=O)OCCC
InChIInChI=1S/C9H14O3/c1-3-5-6-8(10)9(11)12-7-4-2/h3,5H,4,6-7H2,1-2H3
InChIKeyPWNLEOXDISSFFA-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Hexenyl pyruvate, (3Z)-
CID 5363291
Ethyl cis-4-heptenoate
CID 15824502
Ethyl 4-octenoate, (4E)-
CID 5352799
Ethyl 4-octenoate, (4Z)-
CID 5352770
4,7-Octadienoic acid, ethyl ester
CID 5352798
Ethyl 4,7-octadienoate, (4Z)-
CID 21159448
Ethyl oct-4-enoate
CID 61934
4-Heptenoic acid, ethyl ester, (E)-
CID 5362816
Ethyl octa-4,7-dienoate
CID 166278
(4Z)-4-Hexenyl butyrate
CID 5352835
Ethyl hept-4-enoate
CID 108579
ethyl (Z)-4-hexenoate
CID 5352769

Frequently Asked Questions

What is the IUPAC name of propyl 2-oxohex-4-enoate?
The IUPAC name of propyl 2-oxohex-4-enoate (CID 57016743) is propyl 2-oxohex-4-enoate.
What is the SMILES notation for propyl 2-oxohex-4-enoate?
The canonical SMILES for propyl 2-oxohex-4-enoate is CC=CCC(=O)C(=O)OCCC.
What is the InChIKey of propyl 2-oxohex-4-enoate?
The InChIKey is PWNLEOXDISSFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-5-6-8(10)9(11)12-7-4-2/h3,5H,4,6-7H2,1-2H3.
What are the key properties of propyl 2-oxohex-4-enoate?
propyl 2-oxohex-4-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-oxohex-4-enoate is sourced from PubChem (CID 57016743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).