[(E)-6-[3-[4-[4-(prop-2-enoyloxymethyl)phenyl]butyl]phenyl]hex-5-enyl] prop-2-enoate

C29H34O4 — CID 138663179

IUPAC[(E)-6-[3-[4-[4-(prop-2-enoyloxymethyl)phenyl]butyl]phenyl]hex-5-enyl] prop-2-enoate
SMILESC=CC(=O)OCCCC/C=C/c1cccc(CCCCc2ccc(COC(=O)C=C)cc2)c1
InChIInChI=1S/C29H34O4/c1-3-28(30)32-21-10-6-5-7-13-25-15-11-16-26(22-25)14-9-8-12-24-17-19-27(20-18-24)23-33-29(31)4-2/h3-4,7,11,13,15-20,22H,1-2,5-6,8-10,12,14,21,23H2/b13-7+
InChIKeyMOXBAOXBQWXWFQ-NTUHNPAUSA-N
MW446.59 g/mol
LogP6.39
Rot. Bonds15

About [(E)-6-[3-[4-[4-(prop-2-enoyloxymethyl)phenyl]butyl]phenyl]hex-5-enyl] prop-2-enoate

[(E)-6-[3-[4-[4-(prop-2-enoyloxymethyl)phenyl]butyl]phenyl]hex-5-enyl] prop-2-enoate (PubChem CID 138663179) has the molecular formula C29H34O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is [(E)-6-[3-[4-[4-(prop-2-enoyloxymethyl)phenyl]butyl]phenyl]hex-5-enyl] prop-2-enoate.

Molecular Properties

Compound Name[(E)-6-[3-[4-[4-(prop-2-enoyloxymethyl)phenyl]butyl]phenyl]hex-5-enyl] prop-2-enoate
PubChem CID138663179
Molecular FormulaC29H34O4
Molecular Weight446.59 g/mol
Exact Mass446.25
IUPAC Name[(E)-6-[3-[4-[4-(prop-2-enoyloxymethyl)phenyl]butyl]phenyl]hex-5-enyl] prop-2-enoate
SMILESC=CC(=O)OCCCC/C=C/c1cccc(CCCCc2ccc(COC(=O)C=C)cc2)c1
InChIInChI=1S/C29H34O4/c1-3-28(30)32-21-10-6-5-7-13-25-15-11-16-26(22-25)14-9-8-12-24-17-19-27(20-18-24)23-33-29(31)4-2/h3-4,7,11,13,15-20,22H,1-2,5-6,8-10,12,14,21,23H2/b13-7+
InChIKeyMOXBAOXBQWXWFQ-NTUHNPAUSA-N
XLogP6.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-6-[3-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]hex-5-enyl] (E)-3-[3-(4-prop-2-enoyloxybutyl)phenyl]prop-2-enoate
CID 166678332
6-[3-(6-hydroxyhexyl)phenyl]hexyl prop-2-enoate
CID 89073143
4-[3-[12-[3-(prop-2-enoyloxymethyl)phenyl]chrysen-6-yl]phenyl]butyl prop-2-enoate
CID 118933483
6-[4-(hydroxymethyl)phenyl]hexyl prop-2-enoate
CID 154679401
benzyl prop-2-enoate;2-phenylethyl prop-2-enoate
CID 159252010
4-(4-phenylphenyl)butyl prop-2-enoate
CID 171768287
2-[3-(5-phenylpent-1-enyl)phenyl]ethanol
CID 54163257
3-(4-ethenylphenyl)propyl prop-2-enoate
CID 163299713
2-[3-(prop-2-enoyloxymethyl)phenoxy]ethyl prop-2-enoate
CID 118333634
5-pyridin-4-ylpentyl prop-2-enoate
CID 122214790
6-[4-[diamino-[3-[diamino-[4-(6-prop-2-enoyloxyhexyl)phenyl]methoxy]phenoxy]methyl]phenyl]hexyl prop-2-enoate
CID 158591215
2-[4-[4-(6-methoxyhexyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate
CID 58883094

Frequently Asked Questions

What is the IUPAC name of [(E)-6-[3-[4-[4-(prop-2-enoyloxymethyl)phenyl]butyl]phenyl]hex-5-enyl] prop-2-enoate?
The IUPAC name of [(E)-6-[3-[4-[4-(prop-2-enoyloxymethyl)phenyl]butyl]phenyl]hex-5-enyl] prop-2-enoate (CID 138663179) is [(E)-6-[3-[4-[4-(prop-2-enoyloxymethyl)phenyl]butyl]phenyl]hex-5-enyl] prop-2-enoate.
What is the SMILES notation for [(E)-6-[3-[4-[4-(prop-2-enoyloxymethyl)phenyl]butyl]phenyl]hex-5-enyl] prop-2-enoate?
The canonical SMILES for [(E)-6-[3-[4-[4-(prop-2-enoyloxymethyl)phenyl]butyl]phenyl]hex-5-enyl] prop-2-enoate is C=CC(=O)OCCCC/C=C/c1cccc(CCCCc2ccc(COC(=O)C=C)cc2)c1.
What is the InChIKey of [(E)-6-[3-[4-[4-(prop-2-enoyloxymethyl)phenyl]butyl]phenyl]hex-5-enyl] prop-2-enoate?
The InChIKey is MOXBAOXBQWXWFQ-NTUHNPAUSA-N. The full InChI is InChI=1S/C29H34O4/c1-3-28(30)32-21-10-6-5-7-13-25-15-11-16-26(22-25)14-9-8-12-24-17-19-27(20-18-24)23-33-29(31)4-2/h3-4,7,11,13,15-20,22H,1-2,5-6,8-10,12,14,21,23H2/b13-7+.
What are the key properties of [(E)-6-[3-[4-[4-(prop-2-enoyloxymethyl)phenyl]butyl]phenyl]hex-5-enyl] prop-2-enoate?
[(E)-6-[3-[4-[4-(prop-2-enoyloxymethyl)phenyl]butyl]phenyl]hex-5-enyl] prop-2-enoate has a molecular weight of 446.59 g/mol, XLogP of 6.39, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-[3-[4-[4-(prop-2-enoyloxymethyl)phenyl]butyl]phenyl]hex-5-enyl] prop-2-enoate is sourced from PubChem (CID 138663179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).