(2-ethoxy-3-nonylphenyl) prop-2-enoate

C20H30O3 — CID 18622959

IUPAC(2-ethoxy-3-nonylphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1cccc(CCCCCCCCC)c1OCC
InChIInChI=1S/C20H30O3/c1-4-7-8-9-10-11-12-14-17-15-13-16-18(20(17)22-6-3)23-19(21)5-2/h5,13,15-16H,2,4,6-12,14H2,1,3H3
InChIKeyWUUHCLGIDOSECL-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.47
Rot. Bonds12

About (2-ethoxy-3-nonylphenyl) prop-2-enoate

(2-ethoxy-3-nonylphenyl) prop-2-enoate (PubChem CID 18622959) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (2-ethoxy-3-nonylphenyl) prop-2-enoate.

Molecular Properties

Compound Name(2-ethoxy-3-nonylphenyl) prop-2-enoate
PubChem CID18622959
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(2-ethoxy-3-nonylphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1cccc(CCCCCCCCC)c1OCC
InChIInChI=1S/C20H30O3/c1-4-7-8-9-10-11-12-14-17-15-13-16-18(20(17)22-6-3)23-19(21)5-2/h5,13,15-16H,2,4,6-12,14H2,1,3H3
InChIKeyWUUHCLGIDOSECL-UHFFFAOYSA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.47
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'}

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Related Compounds

(2-hexadecylphenyl) prop-2-enoate
CID 141143244
(2-nonylphenyl) prop-2-enoate;oxirane
CID 87854585
(2-acetyloxy-3-dodecylphenyl) acetate
CID 140675695
(3-octyl-2-propanoyloxyphenyl) propanoate
CID 90024469
(3-prop-2-enoyloxy-2-tetradecoxyphenyl) benzoate
CID 173404141
(3-hexyl-2-octanoyloxyphenyl) octanoate
CID 90025044
(2-octanoyloxy-3-pentylphenyl) octanoate
CID 90031698
(2-heptanoyloxy-3-hexylphenyl) heptanoate
CID 90023843
(2-heptanoyloxy-3-heptylphenyl) heptanoate
CID 90024694
(2,3-diethoxy-4-propylphenyl) prop-2-enoate;2-methylprop-2-enoic acid
CID 18935688
2-(2-nonylphenyl)ethyl prop-2-enoate
CID 67822598
(2,3,4-triethoxy-5-propylphenyl) prop-2-enoate
CID 150531002

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-3-nonylphenyl) prop-2-enoate?
The IUPAC name of (2-ethoxy-3-nonylphenyl) prop-2-enoate (CID 18622959) is (2-ethoxy-3-nonylphenyl) prop-2-enoate.
What is the SMILES notation for (2-ethoxy-3-nonylphenyl) prop-2-enoate?
The canonical SMILES for (2-ethoxy-3-nonylphenyl) prop-2-enoate is C=CC(=O)Oc1cccc(CCCCCCCCC)c1OCC.
What is the InChIKey of (2-ethoxy-3-nonylphenyl) prop-2-enoate?
The InChIKey is WUUHCLGIDOSECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-4-7-8-9-10-11-12-14-17-15-13-16-18(20(17)22-6-3)23-19(21)5-2/h5,13,15-16H,2,4,6-12,14H2,1,3H3.
What are the key properties of (2-ethoxy-3-nonylphenyl) prop-2-enoate?
(2-ethoxy-3-nonylphenyl) prop-2-enoate has a molecular weight of 318.46 g/mol, XLogP of 5.47, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-3-nonylphenyl) prop-2-enoate is sourced from PubChem (CID 18622959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).