6-prop-2-enoyloxyhexyl octanoate

C17H30O4 — CID 54500825

IUPAC6-prop-2-enoyloxyhexyl octanoate
SMILESC=CC(=O)OCCCCCCOC(=O)CCCCCCC
InChIInChI=1S/C17H30O4/c1-3-5-6-7-10-13-17(19)21-15-12-9-8-11-14-20-16(18)4-2/h4H,2-3,5-15H2,1H3
InChIKeyYCHIWEMVOWFFJF-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.18
Rot. Bonds14

About 6-prop-2-enoyloxyhexyl octanoate

6-prop-2-enoyloxyhexyl octanoate (PubChem CID 54500825) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 6-prop-2-enoyloxyhexyl octanoate.

Molecular Properties

Compound Name6-prop-2-enoyloxyhexyl octanoate
PubChem CID54500825
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name6-prop-2-enoyloxyhexyl octanoate
SMILESC=CC(=O)OCCCCCCOC(=O)CCCCCCC
InChIInChI=1S/C17H30O4/c1-3-5-6-7-10-13-17(19)21-15-12-9-8-11-14-20-16(18)4-2/h4H,2-3,5-15H2,1H3
InChIKeyYCHIWEMVOWFFJF-UHFFFAOYSA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-prop-2-enoyloxyhexyl octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 100953940
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
azane;octyl prop-2-enoate
CID 175482602
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
1-O-hexyl 10-O-octyl decanedioate
CID 91729377

Frequently Asked Questions

What is the IUPAC name of 6-prop-2-enoyloxyhexyl octanoate?
The IUPAC name of 6-prop-2-enoyloxyhexyl octanoate (CID 54500825) is 6-prop-2-enoyloxyhexyl octanoate.
What is the SMILES notation for 6-prop-2-enoyloxyhexyl octanoate?
The canonical SMILES for 6-prop-2-enoyloxyhexyl octanoate is C=CC(=O)OCCCCCCOC(=O)CCCCCCC.
What is the InChIKey of 6-prop-2-enoyloxyhexyl octanoate?
The InChIKey is YCHIWEMVOWFFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-3-5-6-7-10-13-17(19)21-15-12-9-8-11-14-20-16(18)4-2/h4H,2-3,5-15H2,1H3.
What are the key properties of 6-prop-2-enoyloxyhexyl octanoate?
6-prop-2-enoyloxyhexyl octanoate has a molecular weight of 298.42 g/mol, XLogP of 4.18, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-prop-2-enoyloxyhexyl octanoate is sourced from PubChem (CID 54500825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).