(4-hexadecoxyphenyl) prop-2-enoate

C25H40O3 — CID 141237346

IUPAC(4-hexadecoxyphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(OCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C25H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-23-18-20-24(21-19-23)28-25(26)4-2/h4,18-21H,2-3,5-17,22H2,1H3
InChIKeyDHVHENFSXDIISB-UHFFFAOYSA-N
MW388.59 g/mol
LogP7.64
Rot. Bonds18

About (4-hexadecoxyphenyl) prop-2-enoate

(4-hexadecoxyphenyl) prop-2-enoate (PubChem CID 141237346) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is (4-hexadecoxyphenyl) prop-2-enoate.

Molecular Properties

Compound Name(4-hexadecoxyphenyl) prop-2-enoate
PubChem CID141237346
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name(4-hexadecoxyphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(OCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C25H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-23-18-20-24(21-19-23)28-25(26)4-2/h4,18-21H,2-3,5-17,22H2,1H3
InChIKeyDHVHENFSXDIISB-UHFFFAOYSA-N
XLogP7.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 57.64
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'}

Analyze (4-hexadecoxyphenyl) prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-hexoxyphenyl) prop-2-enoate
CID 71357716
[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
CID 122382243
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
bis(4-hexoxyphenyl) (E)-but-2-enedioate
CID 21029008
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hexoxybenzoate
CID 59386494
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-hexoxybenzoate
CID 59386488
[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59386505
[4-(4-octylphenyl)phenyl] prop-2-enoate
CID 20751952
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520

Frequently Asked Questions

What is the IUPAC name of (4-hexadecoxyphenyl) prop-2-enoate?
The IUPAC name of (4-hexadecoxyphenyl) prop-2-enoate (CID 141237346) is (4-hexadecoxyphenyl) prop-2-enoate.
What is the SMILES notation for (4-hexadecoxyphenyl) prop-2-enoate?
The canonical SMILES for (4-hexadecoxyphenyl) prop-2-enoate is C=CC(=O)Oc1ccc(OCCCCCCCCCCCCCCCC)cc1.
What is the InChIKey of (4-hexadecoxyphenyl) prop-2-enoate?
The InChIKey is DHVHENFSXDIISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-23-18-20-24(21-19-23)28-25(26)4-2/h4,18-21H,2-3,5-17,22H2,1H3.
What are the key properties of (4-hexadecoxyphenyl) prop-2-enoate?
(4-hexadecoxyphenyl) prop-2-enoate has a molecular weight of 388.59 g/mol, XLogP of 7.64, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexadecoxyphenyl) prop-2-enoate is sourced from PubChem (CID 141237346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).