(2-nonylphenyl) prop-2-enoate;oxirane

C20H30O3 — CID 87854585

IUPAC(2-nonylphenyl) prop-2-enoate;oxirane
SMILESC1CO1.C=CC(=O)Oc1ccccc1CCCCCCCCC
InChIInChI=1S/C18H26O2.C2H4O/c1-3-5-6-7-8-9-10-13-16-14-11-12-15-17(16)20-18(19)4-2;1-2-3-1/h4,11-12,14-15H,2-3,5-10,13H2,1H3;1-2H2
InChIKeyUNDMEZHDYSUOKY-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.09
Rot. Bonds10

About (2-nonylphenyl) prop-2-enoate;oxirane

(2-nonylphenyl) prop-2-enoate;oxirane (PubChem CID 87854585) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (2-nonylphenyl) prop-2-enoate;oxirane.

Molecular Properties

Compound Name(2-nonylphenyl) prop-2-enoate;oxirane
PubChem CID87854585
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(2-nonylphenyl) prop-2-enoate;oxirane
SMILESC1CO1.C=CC(=O)Oc1ccccc1CCCCCCCCC
InChIInChI=1S/C18H26O2.C2H4O/c1-3-5-6-7-8-9-10-13-16-14-11-12-15-17(16)20-18(19)4-2;1-2-3-1/h4,11-12,14-15H,2-3,5-10,13H2,1H3;1-2H2
InChIKeyUNDMEZHDYSUOKY-UHFFFAOYSA-N
XLogP5.09
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2-hexadecylphenyl) prop-2-enoate
CID 141143244
(2-ethoxy-3-nonylphenyl) prop-2-enoate
CID 18622959
(2-octadecylphenyl) 2-methylprop-2-enoate
CID 141143341
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
(2-hexylphenyl) propanoate
CID 173224312
(2-pentylphenyl) hydrogen carbonate
CID 66866102
2-(2-nonylphenyl)ethyl prop-2-enoate
CID 67822598
[1-hydroxy-2-(2-nonylphenoxy)propan-2-yl] prop-2-enoate
CID 175467631
ethyl (2-heptylphenyl) carbonate
CID 67181360
[2-(methylaminomethyl)phenyl] prop-2-enoate
CID 175008557
octyl (2-pentylphenyl) carbonate
CID 67181173
butyl (2-decylphenyl) carbonate
CID 67182932

Frequently Asked Questions

What is the IUPAC name of (2-nonylphenyl) prop-2-enoate;oxirane?
The IUPAC name of (2-nonylphenyl) prop-2-enoate;oxirane (CID 87854585) is (2-nonylphenyl) prop-2-enoate;oxirane.
What is the SMILES notation for (2-nonylphenyl) prop-2-enoate;oxirane?
The canonical SMILES for (2-nonylphenyl) prop-2-enoate;oxirane is C1CO1.C=CC(=O)Oc1ccccc1CCCCCCCCC.
What is the InChIKey of (2-nonylphenyl) prop-2-enoate;oxirane?
The InChIKey is UNDMEZHDYSUOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2.C2H4O/c1-3-5-6-7-8-9-10-13-16-14-11-12-15-17(16)20-18(19)4-2;1-2-3-1/h4,11-12,14-15H,2-3,5-10,13H2,1H3;1-2H2.
What are the key properties of (2-nonylphenyl) prop-2-enoate;oxirane?
(2-nonylphenyl) prop-2-enoate;oxirane has a molecular weight of 318.46 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nonylphenyl) prop-2-enoate;oxirane is sourced from PubChem (CID 87854585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).