4-pent-2-enoyloxy-2-propylpentanoic acid

C13H22O4 — CID 173459774

IUPAC4-pent-2-enoyloxy-2-propylpentanoic acid
SMILESCCC=CC(=O)OC(C)CC(CCC)C(=O)O
InChIInChI=1S/C13H22O4/c1-4-6-8-12(14)17-10(3)9-11(7-5-2)13(15)16/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,15,16)
InChIKeyJXIZCOUODBOPJA-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.78
Rot. Bonds8

About 4-pent-2-enoyloxy-2-propylpentanoic acid

4-pent-2-enoyloxy-2-propylpentanoic acid (PubChem CID 173459774) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 4-pent-2-enoyloxy-2-propylpentanoic acid.

Molecular Properties

Compound Name4-pent-2-enoyloxy-2-propylpentanoic acid
PubChem CID173459774
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name4-pent-2-enoyloxy-2-propylpentanoic acid
SMILESCCC=CC(=O)OC(C)CC(CCC)C(=O)O
InChIInChI=1S/C13H22O4/c1-4-6-8-12(14)17-10(3)9-11(7-5-2)13(15)16/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,15,16)
InChIKeyJXIZCOUODBOPJA-UHFFFAOYSA-N
XLogP2.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentan-2-yl pent-2-enoate
CID 86013956
pentan-2-yl 5,6-dihydroxyhex-2-enoate
CID 175300453
(2S,4R)-4-carbamoyl-2-propylhexanoic acid
CID 59815875
(E)-4-(4-methylhexan-2-yloxy)-4-oxobut-2-enoic acid
CID 150811634
formic acid;2-propylpentanoic acid
CID 87531584
2-ethylpentanoic acid
CID 30020
2-ethylpentanoic acid
CID 158993232
(Z)-2-propylhex-4-enoic acid
CID 59965143
hexan-2-yl 3-hydroxyprop-2-enoate
CID 173374919
disodium;hydride;hydron;bis(2-propylpentanoic acid)
CID 173312027
calcium;sodium;hydride;2-propylpentanoic acid
CID 174695828
[(2R)-pentan-2-yl] (Z)-4-(carbamoylamino)-4-oxobut-2-enoate
CID 98475365

Frequently Asked Questions

What is the IUPAC name of 4-pent-2-enoyloxy-2-propylpentanoic acid?
The IUPAC name of 4-pent-2-enoyloxy-2-propylpentanoic acid (CID 173459774) is 4-pent-2-enoyloxy-2-propylpentanoic acid.
What is the SMILES notation for 4-pent-2-enoyloxy-2-propylpentanoic acid?
The canonical SMILES for 4-pent-2-enoyloxy-2-propylpentanoic acid is CCC=CC(=O)OC(C)CC(CCC)C(=O)O.
What is the InChIKey of 4-pent-2-enoyloxy-2-propylpentanoic acid?
The InChIKey is JXIZCOUODBOPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-6-8-12(14)17-10(3)9-11(7-5-2)13(15)16/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,15,16).
What are the key properties of 4-pent-2-enoyloxy-2-propylpentanoic acid?
4-pent-2-enoyloxy-2-propylpentanoic acid has a molecular weight of 242.31 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pent-2-enoyloxy-2-propylpentanoic acid is sourced from PubChem (CID 173459774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).