propyl (E)-2-methyl-3-(4-nonylphenoxy)prop-2-enoate

C22H34O3 — CID 140589726

IUPACpropyl (E)-2-methyl-3-(4-nonylphenoxy)prop-2-enoate
SMILESCCCCCCCCCc1ccc(O/C=C(\C)C(=O)OCCC)cc1
InChIInChI=1S/C22H34O3/c1-4-6-7-8-9-10-11-12-20-13-15-21(16-14-20)25-18-19(3)22(23)24-17-5-2/h13-16,18H,4-12,17H2,1-3H3/b19-18+
InChIKeyMLVREWZZIYVDHE-VHEBQXMUSA-N
MW346.51 g/mol
LogP6.22
Rot. Bonds13

About propyl (E)-2-methyl-3-(4-nonylphenoxy)prop-2-enoate

propyl (E)-2-methyl-3-(4-nonylphenoxy)prop-2-enoate (PubChem CID 140589726) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is propyl (E)-2-methyl-3-(4-nonylphenoxy)prop-2-enoate.

Molecular Properties

Compound Namepropyl (E)-2-methyl-3-(4-nonylphenoxy)prop-2-enoate
PubChem CID140589726
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Namepropyl (E)-2-methyl-3-(4-nonylphenoxy)prop-2-enoate
SMILESCCCCCCCCCc1ccc(O/C=C(\C)C(=O)OCCC)cc1
InChIInChI=1S/C22H34O3/c1-4-6-7-8-9-10-11-12-20-13-15-21(16-14-20)25-18-19(3)22(23)24-17-5-2/h13-16,18H,4-12,17H2,1-3H3/b19-18+
InChIKeyMLVREWZZIYVDHE-VHEBQXMUSA-N
XLogP6.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-pentylphenyl) 3-methoxy-2-methylprop-2-enoate
CID 173483643
butyl 2-(4-nonylphenoxy)prop-2-enoate
CID 175544092
(4-decylphenyl) acetate
CID 57064765
2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 100958381
butyl (4-decylphenyl) carbonate
CID 118690266
(4-decylphenyl) heptyl carbonate
CID 118690290
1-dodecyl-4-ethenoxybenzene
CID 174857999
2-(4-octylphenoxy)ethyl 2,2,2-tribromoacetate
CID 58711530
propyl 3-(2-hydroxyphenoxy)-2-methylprop-2-enoate
CID 57110503
sodium;hydride;(4-pentylphenyl) formate
CID 174654001
2-(4-nonylphenoxy)acetamide
CID 54388059
1-hexoxy-4-pentylbenzene
CID 54277450

Frequently Asked Questions

What is the IUPAC name of propyl (E)-2-methyl-3-(4-nonylphenoxy)prop-2-enoate?
The IUPAC name of propyl (E)-2-methyl-3-(4-nonylphenoxy)prop-2-enoate (CID 140589726) is propyl (E)-2-methyl-3-(4-nonylphenoxy)prop-2-enoate.
What is the SMILES notation for propyl (E)-2-methyl-3-(4-nonylphenoxy)prop-2-enoate?
The canonical SMILES for propyl (E)-2-methyl-3-(4-nonylphenoxy)prop-2-enoate is CCCCCCCCCc1ccc(O/C=C(\C)C(=O)OCCC)cc1.
What is the InChIKey of propyl (E)-2-methyl-3-(4-nonylphenoxy)prop-2-enoate?
The InChIKey is MLVREWZZIYVDHE-VHEBQXMUSA-N. The full InChI is InChI=1S/C22H34O3/c1-4-6-7-8-9-10-11-12-20-13-15-21(16-14-20)25-18-19(3)22(23)24-17-5-2/h13-16,18H,4-12,17H2,1-3H3/b19-18+.
What are the key properties of propyl (E)-2-methyl-3-(4-nonylphenoxy)prop-2-enoate?
propyl (E)-2-methyl-3-(4-nonylphenoxy)prop-2-enoate has a molecular weight of 346.51 g/mol, XLogP of 6.22, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E)-2-methyl-3-(4-nonylphenoxy)prop-2-enoate is sourced from PubChem (CID 140589726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).