[3-pentyl-4-[(E)-2-(2-pentyl-4-prop-2-enoyloxyphenyl)ethenyl]phenyl] prop-2-enoate

C30H36O4 — CID 67462765

IUPAC[3-pentyl-4-[(E)-2-(2-pentyl-4-prop-2-enoyloxyphenyl)ethenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(/C=C/c2ccc(OC(=O)C=C)cc2CCCCC)c(CCCCC)c1
InChIInChI=1S/C30H36O4/c1-5-9-11-13-25-21-27(33-29(31)7-3)19-17-23(25)15-16-24-18-20-28(34-30(32)8-4)22-26(24)14-12-10-6-2/h7-8,15-22H,3-6,9-14H2,1-2H3/b16-15+
InChIKeyMSENSPACOBYMEV-FOCLMDBBSA-N
MW460.61 g/mol
LogP7.51
Rot. Bonds14

About [3-pentyl-4-[(E)-2-(2-pentyl-4-prop-2-enoyloxyphenyl)ethenyl]phenyl] prop-2-enoate

[3-pentyl-4-[(E)-2-(2-pentyl-4-prop-2-enoyloxyphenyl)ethenyl]phenyl] prop-2-enoate (PubChem CID 67462765) has the molecular formula C30H36O4 and a molecular weight of 460.61 g/mol. Its IUPAC name is [3-pentyl-4-[(E)-2-(2-pentyl-4-prop-2-enoyloxyphenyl)ethenyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[3-pentyl-4-[(E)-2-(2-pentyl-4-prop-2-enoyloxyphenyl)ethenyl]phenyl] prop-2-enoate
PubChem CID67462765
Molecular FormulaC30H36O4
Molecular Weight460.61 g/mol
Exact Mass460.26
IUPAC Name[3-pentyl-4-[(E)-2-(2-pentyl-4-prop-2-enoyloxyphenyl)ethenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(/C=C/c2ccc(OC(=O)C=C)cc2CCCCC)c(CCCCC)c1
InChIInChI=1S/C30H36O4/c1-5-9-11-13-25-21-27(33-29(31)7-3)19-17-23(25)15-16-24-18-20-28(34-30(32)8-4)22-26(24)14-12-10-6-2/h7-8,15-22H,3-6,9-14H2,1-2H3/b16-15+
InChIKeyMSENSPACOBYMEV-FOCLMDBBSA-N
XLogP7.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 57.51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-(4-octylphenyl)phenyl] prop-2-enoate
CID 20751952
(2-hexadecylphenyl) prop-2-enoate
CID 141143244
(3-ethyl-4-hydroxyphenyl) prop-2-enoate
CID 174614583
(4-butylphenyl) prop-2-enoate
CID 23635599
(E)-3-(4-nitrosooxy-2-octylphenyl)prop-2-enoic acid
CID 174560744
(4-hexadecoxyphenyl) prop-2-enoate
CID 141237346
(4-hexoxyphenyl) prop-2-enoate
CID 71357716
[4-[4-[(E)-2-[2-heptyl-4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244664
[4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate
CID 145128079
(4-acetyloxy-3-heptylphenyl) acetate
CID 15642754
(6-octylnaphthalen-2-yl) acetate
CID 23026286
[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
CID 122382243

Frequently Asked Questions

What is the IUPAC name of [3-pentyl-4-[(E)-2-(2-pentyl-4-prop-2-enoyloxyphenyl)ethenyl]phenyl] prop-2-enoate?
The IUPAC name of [3-pentyl-4-[(E)-2-(2-pentyl-4-prop-2-enoyloxyphenyl)ethenyl]phenyl] prop-2-enoate (CID 67462765) is [3-pentyl-4-[(E)-2-(2-pentyl-4-prop-2-enoyloxyphenyl)ethenyl]phenyl] prop-2-enoate.
What is the SMILES notation for [3-pentyl-4-[(E)-2-(2-pentyl-4-prop-2-enoyloxyphenyl)ethenyl]phenyl] prop-2-enoate?
The canonical SMILES for [3-pentyl-4-[(E)-2-(2-pentyl-4-prop-2-enoyloxyphenyl)ethenyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(/C=C/c2ccc(OC(=O)C=C)cc2CCCCC)c(CCCCC)c1.
What is the InChIKey of [3-pentyl-4-[(E)-2-(2-pentyl-4-prop-2-enoyloxyphenyl)ethenyl]phenyl] prop-2-enoate?
The InChIKey is MSENSPACOBYMEV-FOCLMDBBSA-N. The full InChI is InChI=1S/C30H36O4/c1-5-9-11-13-25-21-27(33-29(31)7-3)19-17-23(25)15-16-24-18-20-28(34-30(32)8-4)22-26(24)14-12-10-6-2/h7-8,15-22H,3-6,9-14H2,1-2H3/b16-15+.
What are the key properties of [3-pentyl-4-[(E)-2-(2-pentyl-4-prop-2-enoyloxyphenyl)ethenyl]phenyl] prop-2-enoate?
[3-pentyl-4-[(E)-2-(2-pentyl-4-prop-2-enoyloxyphenyl)ethenyl]phenyl] prop-2-enoate has a molecular weight of 460.61 g/mol, XLogP of 7.51, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-pentyl-4-[(E)-2-(2-pentyl-4-prop-2-enoyloxyphenyl)ethenyl]phenyl] prop-2-enoate is sourced from PubChem (CID 67462765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).