6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate

C19H26O4 — CID 123283995

IUPAC6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate
SMILESC=CC(=O)OCCCCCCOC(=O)c1cc(C)cc(C)c1C
InChIInChI=1S/C19H26O4/c1-5-18(20)22-10-8-6-7-9-11-23-19(21)17-13-14(2)12-15(3)16(17)4/h5,12-13H,1,6-11H2,2-4H3
InChIKeyQWLXGKUQKOWPAL-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.06
Rot. Bonds9

About 6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate

6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate (PubChem CID 123283995) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate.

Molecular Properties

Compound Name6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate
PubChem CID123283995
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate
SMILESC=CC(=O)OCCCCCCOC(=O)c1cc(C)cc(C)c1C
InChIInChI=1S/C19H26O4/c1-5-18(20)22-10-8-6-7-9-11-23-19(21)17-13-14(2)12-15(3)16(17)4/h5,12-13H,1,6-11H2,2-4H3
InChIKeyQWLXGKUQKOWPAL-UHFFFAOYSA-N
XLogP4.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.06
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'}

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Related Compounds

4-prop-2-enoyloxybutyl 3,5-dimethylbenzoate
CID 137415625
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
tris(4-prop-2-enoyloxybutyl) benzene-1,2,4-tricarboxylate
CID 23018371
5-prop-2-enoyloxypentyl 2-(benzotriazol-2-yl)-4-methylbenzoate
CID 171768564
methyl 5-prop-2-enoyloxy-2-[(2,4,6-trimethylphenyl)methyl]pentanoate
CID 164669561
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
pentatriacontyl prop-2-enoate
CID 141309454

Frequently Asked Questions

What is the IUPAC name of 6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate?
The IUPAC name of 6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate (CID 123283995) is 6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate.
What is the SMILES notation for 6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate?
The canonical SMILES for 6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate is C=CC(=O)OCCCCCCOC(=O)c1cc(C)cc(C)c1C.
What is the InChIKey of 6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate?
The InChIKey is QWLXGKUQKOWPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-5-18(20)22-10-8-6-7-9-11-23-19(21)17-13-14(2)12-15(3)16(17)4/h5,12-13H,1,6-11H2,2-4H3.
What are the key properties of 6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate?
6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate has a molecular weight of 318.41 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-prop-2-enoyloxyhexyl 2,3,5-trimethylbenzoate is sourced from PubChem (CID 123283995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).