6-butanoyloxyhex-2-enoic acid

C10H16O4 — CID 158638113

IUPAC6-butanoyloxyhex-2-enoic acid
SMILESCCCC(=O)OCCCC=CC(=O)O
InChIInChI=1S/C10H16O4/c1-2-6-10(13)14-8-5-3-4-7-9(11)12/h4,7H,2-3,5-6,8H2,1H3,(H,11,12)
InChIKeyPRRHFOCXGSGGBV-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.75
Rot. Bonds7

About 6-butanoyloxyhex-2-enoic acid

6-butanoyloxyhex-2-enoic acid (PubChem CID 158638113) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 6-butanoyloxyhex-2-enoic acid.

Molecular Properties

Compound Name6-butanoyloxyhex-2-enoic acid
PubChem CID158638113
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name6-butanoyloxyhex-2-enoic acid
SMILESCCCC(=O)OCCCC=CC(=O)O
InChIInChI=1S/C10H16O4/c1-2-6-10(13)14-8-5-3-4-7-9(11)12/h4,7H,2-3,5-6,8H2,1H3,(H,11,12)
InChIKeyPRRHFOCXGSGGBV-UHFFFAOYSA-N
XLogP1.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-butanoyloxypent-2-enoic acid
CID 162252615
(E)-10-(10-hydroxydecanoyloxy)dec-2-enoic acid
CID 11530520
[(Z)-non-3-enyl] butanoate
CID 175318305
[(9Z,12Z)-octadeca-9,12-dienyl] butanoate
CID 171634322
pentyl butanoate
CID 10890
CID 158204021
CID 158204021
(Z)-oct-2-enoic acid
CID 5282713
5-oxopentyl butanoate
CID 54119042
6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate
CID 91715844
(E)-hex-2-enoic acid
CID 5282707
5-butanoyloxypentanoic acid
CID 54166172
bis[(E)-tetradec-9-enyl] butanedioate
CID 101280867

Frequently Asked Questions

What is the IUPAC name of 6-butanoyloxyhex-2-enoic acid?
The IUPAC name of 6-butanoyloxyhex-2-enoic acid (CID 158638113) is 6-butanoyloxyhex-2-enoic acid.
What is the SMILES notation for 6-butanoyloxyhex-2-enoic acid?
The canonical SMILES for 6-butanoyloxyhex-2-enoic acid is CCCC(=O)OCCCC=CC(=O)O.
What is the InChIKey of 6-butanoyloxyhex-2-enoic acid?
The InChIKey is PRRHFOCXGSGGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-2-6-10(13)14-8-5-3-4-7-9(11)12/h4,7H,2-3,5-6,8H2,1H3,(H,11,12).
What are the key properties of 6-butanoyloxyhex-2-enoic acid?
6-butanoyloxyhex-2-enoic acid has a molecular weight of 200.23 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butanoyloxyhex-2-enoic acid is sourced from PubChem (CID 158638113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).