[2-methyl-3-(4-prop-2-enoyloxynonoxy)phenyl] benzoate

C26H32O5 — CID 175403329

IUPAC[2-methyl-3-(4-prop-2-enoyloxynonoxy)phenyl] benzoate
SMILESC=CC(=O)OC(CCCCC)CCCOc1cccc(OC(=O)c2ccccc2)c1C
InChIInChI=1S/C26H32O5/c1-4-6-8-15-22(30-25(27)5-2)16-12-19-29-23-17-11-18-24(20(23)3)31-26(28)21-13-9-7-10-14-21/h5,7,9-11,13-14,17-18,22H,2,4,6,8,12,15-16,19H2,1,3H3
InChIKeyPOXKQSLAUXUQMQ-UHFFFAOYSA-N
MW424.54 g/mol
LogP6.05
Rot. Bonds13

About [2-methyl-3-(4-prop-2-enoyloxynonoxy)phenyl] benzoate

[2-methyl-3-(4-prop-2-enoyloxynonoxy)phenyl] benzoate (PubChem CID 175403329) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is [2-methyl-3-(4-prop-2-enoyloxynonoxy)phenyl] benzoate.

Molecular Properties

Compound Name[2-methyl-3-(4-prop-2-enoyloxynonoxy)phenyl] benzoate
PubChem CID175403329
Molecular FormulaC26H32O5
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name[2-methyl-3-(4-prop-2-enoyloxynonoxy)phenyl] benzoate
SMILESC=CC(=O)OC(CCCCC)CCCOc1cccc(OC(=O)c2ccccc2)c1C
InChIInChI=1S/C26H32O5/c1-4-6-8-15-22(30-25(27)5-2)16-12-19-29-23-17-11-18-24(20(23)3)31-26(28)21-13-9-7-10-14-21/h5,7,9-11,13-14,17-18,22H,2,4,6,8,12,15-16,19H2,1,3H3
InChIKeyPOXKQSLAUXUQMQ-UHFFFAOYSA-N
XLogP6.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.05
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-prop-2-enoyloxy-2-tetradecoxyphenyl) benzoate
CID 173404141
4-prop-2-enoyloxyhexyl benzoate
CID 175019274
docosan-11-yl prop-2-enoate;styrene
CID 175112193
[4-[4-(4-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 2-(1-hydroxyundecan-2-yloxy)benzoate
CID 67066856
heptadecan-8-yl prop-2-enoate
CID 121420657
octadecan-6-yl prop-2-enoate
CID 91523695
1-phenoxysulfonyloxydecan-4-yl prop-2-enoate
CID 174749972
tridecan-5-yl prop-2-enoate
CID 141073146
decan-4-yl benzoate
CID 13141769
pentadecan-4-yl prop-2-enoate
CID 543287
6-prop-2-enoyloxydodecyl prop-2-enoate
CID 151920559
octan-3-yl benzoate
CID 12820016

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(4-prop-2-enoyloxynonoxy)phenyl] benzoate?
The IUPAC name of [2-methyl-3-(4-prop-2-enoyloxynonoxy)phenyl] benzoate (CID 175403329) is [2-methyl-3-(4-prop-2-enoyloxynonoxy)phenyl] benzoate.
What is the SMILES notation for [2-methyl-3-(4-prop-2-enoyloxynonoxy)phenyl] benzoate?
The canonical SMILES for [2-methyl-3-(4-prop-2-enoyloxynonoxy)phenyl] benzoate is C=CC(=O)OC(CCCCC)CCCOc1cccc(OC(=O)c2ccccc2)c1C.
What is the InChIKey of [2-methyl-3-(4-prop-2-enoyloxynonoxy)phenyl] benzoate?
The InChIKey is POXKQSLAUXUQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O5/c1-4-6-8-15-22(30-25(27)5-2)16-12-19-29-23-17-11-18-24(20(23)3)31-26(28)21-13-9-7-10-14-21/h5,7,9-11,13-14,17-18,22H,2,4,6,8,12,15-16,19H2,1,3H3.
What are the key properties of [2-methyl-3-(4-prop-2-enoyloxynonoxy)phenyl] benzoate?
[2-methyl-3-(4-prop-2-enoyloxynonoxy)phenyl] benzoate has a molecular weight of 424.54 g/mol, XLogP of 6.05, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(4-prop-2-enoyloxynonoxy)phenyl] benzoate is sourced from PubChem (CID 175403329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).