4-prop-2-enoyloxybutyl 5-oxo-3-propylhexanoate

C16H26O5 — CID 155215585

IUPAC4-prop-2-enoyloxybutyl 5-oxo-3-propylhexanoate
SMILESC=CC(=O)OCCCCOC(=O)CC(CCC)CC(C)=O
InChIInChI=1S/C16H26O5/c1-4-8-14(11-13(3)17)12-16(19)21-10-7-6-9-20-15(18)5-2/h5,14H,2,4,6-12H2,1,3H3
InChIKeyCBYFVXZEJPUKNI-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.82
Rot. Bonds12

About 4-prop-2-enoyloxybutyl 5-oxo-3-propylhexanoate

4-prop-2-enoyloxybutyl 5-oxo-3-propylhexanoate (PubChem CID 155215585) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 4-prop-2-enoyloxybutyl 5-oxo-3-propylhexanoate.

Molecular Properties

Compound Name4-prop-2-enoyloxybutyl 5-oxo-3-propylhexanoate
PubChem CID155215585
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name4-prop-2-enoyloxybutyl 5-oxo-3-propylhexanoate
SMILESC=CC(=O)OCCCCOC(=O)CC(CCC)CC(C)=O
InChIInChI=1S/C16H26O5/c1-4-8-14(11-13(3)17)12-16(19)21-10-7-6-9-20-15(18)5-2/h5,14H,2,4,6-12H2,1,3H3
InChIKeyCBYFVXZEJPUKNI-UHFFFAOYSA-N
XLogP2.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-prop-2-enoyloxyethyl)hexyl prop-2-enoate
CID 19016961
butan-2-one;butyl prop-2-enoate
CID 88737685
6-methylnonyl prop-2-enoate
CID 21298968
pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
tributyl(4-prop-2-enoyloxybutyl)phosphanium
CID 18779276
5-methyl-3-[2-oxo-2-(4-prop-2-enoyloxybutoxy)ethyl]hexanoic acid
CID 134314142

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoyloxybutyl 5-oxo-3-propylhexanoate?
The IUPAC name of 4-prop-2-enoyloxybutyl 5-oxo-3-propylhexanoate (CID 155215585) is 4-prop-2-enoyloxybutyl 5-oxo-3-propylhexanoate.
What is the SMILES notation for 4-prop-2-enoyloxybutyl 5-oxo-3-propylhexanoate?
The canonical SMILES for 4-prop-2-enoyloxybutyl 5-oxo-3-propylhexanoate is C=CC(=O)OCCCCOC(=O)CC(CCC)CC(C)=O.
What is the InChIKey of 4-prop-2-enoyloxybutyl 5-oxo-3-propylhexanoate?
The InChIKey is CBYFVXZEJPUKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-4-8-14(11-13(3)17)12-16(19)21-10-7-6-9-20-15(18)5-2/h5,14H,2,4,6-12H2,1,3H3.
What are the key properties of 4-prop-2-enoyloxybutyl 5-oxo-3-propylhexanoate?
4-prop-2-enoyloxybutyl 5-oxo-3-propylhexanoate has a molecular weight of 298.38 g/mol, XLogP of 2.82, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoyloxybutyl 5-oxo-3-propylhexanoate is sourced from PubChem (CID 155215585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).