2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate

C27H40O5 — CID 12637024

IUPAC2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)/C=C/c1ccc(OCCCCCCCCCCCC)cc1
InChIInChI=1S/C27H40O5/c1-4-5-6-7-8-9-10-11-12-13-20-30-25-17-14-24(15-18-25)16-19-26(28)31-21-22-32-27(29)23(2)3/h14-19H,2,4-13,20-22H2,1,3H3/b19-16+
InChIKeyXRSONUYVKDYJPQ-KNTRCKAVSA-N
MW444.61 g/mol
LogP6.66
Rot. Bonds18

About 2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate

2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate (PubChem CID 12637024) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is 2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
PubChem CID12637024
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Name2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)/C=C/c1ccc(OCCCCCCCCCCCC)cc1
InChIInChI=1S/C27H40O5/c1-4-5-6-7-8-9-10-11-12-13-20-30-25-17-14-24(15-18-25)16-19-26(28)31-21-22-32-27(29)23(2)3/h14-19H,2,4-13,20-22H2,1,3H3/b19-16+
InChIKeyXRSONUYVKDYJPQ-KNTRCKAVSA-N
XLogP6.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[(E)-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 153307176
6-[4-(3-oxo-3-pentoxyprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323026
6-[4-(3-hexadecoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323709
[4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate
CID 70290865
6-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 170647391
3-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]pentyl]undecyl 2-methylprop-2-enoate
CID 67981815
6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyhexyl 2-methylprop-2-enoate
CID 59608803
6-[4-[4-[9-[(E)-3-phenylprop-2-enoyl]oxynonoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101433036
6-[4-[4-[8-[(E)-3-phenylprop-2-enoyl]oxyoctoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101433035
5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 102431261
6-[4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 137481787
2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 12637001

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate (CID 12637024) is 2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)/C=C/c1ccc(OCCCCCCCCCCCC)cc1.
What is the InChIKey of 2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate?
The InChIKey is XRSONUYVKDYJPQ-KNTRCKAVSA-N. The full InChI is InChI=1S/C27H40O5/c1-4-5-6-7-8-9-10-11-12-13-20-30-25-17-14-24(15-18-25)16-19-26(28)31-21-22-32-27(29)23(2)3/h14-19H,2,4-13,20-22H2,1,3H3/b19-16+.
What are the key properties of 2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate?
2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate has a molecular weight of 444.61 g/mol, XLogP of 6.66, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 12637024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).