butyl 2-(4-nonylphenoxy)prop-2-enoate

C22H34O3 — CID 175544092

IUPACbutyl 2-(4-nonylphenoxy)prop-2-enoate
SMILESC=C(Oc1ccc(CCCCCCCCC)cc1)C(=O)OCCCC
InChIInChI=1S/C22H34O3/c1-4-6-8-9-10-11-12-13-20-14-16-21(17-15-20)25-19(3)22(23)24-18-7-5-2/h14-17H,3-13,18H2,1-2H3
InChIKeyITFMRHHWBLRCFE-UHFFFAOYSA-N
MW346.51 g/mol
LogP6.22
Rot. Bonds14

About butyl 2-(4-nonylphenoxy)prop-2-enoate

butyl 2-(4-nonylphenoxy)prop-2-enoate (PubChem CID 175544092) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is butyl 2-(4-nonylphenoxy)prop-2-enoate.

Molecular Properties

Compound Namebutyl 2-(4-nonylphenoxy)prop-2-enoate
PubChem CID175544092
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Namebutyl 2-(4-nonylphenoxy)prop-2-enoate
SMILESC=C(Oc1ccc(CCCCCCCCC)cc1)C(=O)OCCCC
InChIInChI=1S/C22H34O3/c1-4-6-8-9-10-11-12-13-20-14-16-21(17-15-20)25-19(3)22(23)24-18-7-5-2/h14-17H,3-13,18H2,1-2H3
InChIKeyITFMRHHWBLRCFE-UHFFFAOYSA-N
XLogP6.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
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

2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(4-nonylphenoxy)prop-2-enoate
CID 175367265
butyl (4-decylphenyl) carbonate
CID 118690266
butyl 2-phenoxyprop-2-enoate
CID 134306076
(4-decylphenyl) heptyl carbonate
CID 118690290
[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 159911565
(4-decylphenyl) acetate
CID 57064765
bis(4-nonylphenyl) 2-methylidenebutanedioate
CID 70408162
(4-pentylphenyl) 5-phenylpentyl carbonate
CID 118690324
2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 100958381
ethyl (4-pentylphenyl) carbonate
CID 118690159
bis[4-(4-dodecylphenyl)phenyl] carbonate
CID 141076515
(4-hexadecylphenyl) dodecanoate
CID 70230954

Frequently Asked Questions

What is the IUPAC name of butyl 2-(4-nonylphenoxy)prop-2-enoate?
The IUPAC name of butyl 2-(4-nonylphenoxy)prop-2-enoate (CID 175544092) is butyl 2-(4-nonylphenoxy)prop-2-enoate.
What is the SMILES notation for butyl 2-(4-nonylphenoxy)prop-2-enoate?
The canonical SMILES for butyl 2-(4-nonylphenoxy)prop-2-enoate is C=C(Oc1ccc(CCCCCCCCC)cc1)C(=O)OCCCC.
What is the InChIKey of butyl 2-(4-nonylphenoxy)prop-2-enoate?
The InChIKey is ITFMRHHWBLRCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-4-6-8-9-10-11-12-13-20-14-16-21(17-15-20)25-19(3)22(23)24-18-7-5-2/h14-17H,3-13,18H2,1-2H3.
What are the key properties of butyl 2-(4-nonylphenoxy)prop-2-enoate?
butyl 2-(4-nonylphenoxy)prop-2-enoate has a molecular weight of 346.51 g/mol, XLogP of 6.22, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-nonylphenoxy)prop-2-enoate is sourced from PubChem (CID 175544092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).