8-[3-hydroxy-4-(2-hydroxybenzoyl)phenoxy]octyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate

C30H38O8 — CID 66671830

IUPAC8-[3-hydroxy-4-(2-hydroxybenzoyl)phenoxy]octyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCCCCCCCOc1ccc(C(=O)c2ccccc2O)c(O)c1
InChIInChI=1S/C25H30O6.C5H8O2/c1-18(2)25(29)31-16-10-6-4-3-5-9-15-30-19-13-14-21(23(27)17-19)24(28)20-11-7-8-12-22(20)26;1-4(2)5(6)7-3/h7-8,11-14,17,26-27H,1,3-6,9-10,15-16H2,2H3;1H2,2-3H3
InChIKeyDZRTZDDPXHKPCF-UHFFFAOYSA-N
MW526.63 g/mol
LogP5.90
Rot. Bonds14

About 8-[3-hydroxy-4-(2-hydroxybenzoyl)phenoxy]octyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate

8-[3-hydroxy-4-(2-hydroxybenzoyl)phenoxy]octyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate (PubChem CID 66671830) has the molecular formula C30H38O8 and a molecular weight of 526.63 g/mol. Its IUPAC name is 8-[3-hydroxy-4-(2-hydroxybenzoyl)phenoxy]octyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name8-[3-hydroxy-4-(2-hydroxybenzoyl)phenoxy]octyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
PubChem CID66671830
Molecular FormulaC30H38O8
Molecular Weight526.63 g/mol
Exact Mass526.26
IUPAC Name8-[3-hydroxy-4-(2-hydroxybenzoyl)phenoxy]octyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCCCCCCCOc1ccc(C(=O)c2ccccc2O)c(O)c1
InChIInChI=1S/C25H30O6.C5H8O2/c1-18(2)25(29)31-16-10-6-4-3-5-9-15-30-19-13-14-21(23(27)17-19)24(28)20-11-7-8-12-22(20)26;1-4(2)5(6)7-3/h7-8,11-14,17,26-27H,1,3-6,9-10,15-16H2,2H3;1H2,2-3H3
InChIKeyDZRTZDDPXHKPCF-UHFFFAOYSA-N
XLogP5.90
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[3-hydroxy-4-(2-hydroxybenzoyl)phenoxy]methyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 66671823
(4-hexoxy-2-hydroxyphenyl)-(2-hydroxyphenyl)methanone
CID 19832534
8-naphthalen-2-yloxyoctyl 2-methylprop-2-enoate
CID 67166599
2-(4-benzoyl-3-hydroxyphenoxy)ethyl prop-2-enoate;butyl 2-methylprop-2-enoate
CID 67726276
3-(4-amino-3-hydroxyphenoxy)propyl 2-methylprop-2-enoate
CID 143071517
5-(4-benzoyl-3-hydroxyphenoxy)hexyl 2-methylprop-2-enoate
CID 174534430
(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 22644201
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 58785408
(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 8569
[3-(4-benzoyl-3-hydroxyphenoxy)-2-methylpropyl] 2-methylprop-2-enoate
CID 175051877
4-[3-(benzotriazol-2-yl)-4-hydroxyphenoxy]butyl 2-methylprop-2-enoate
CID 171768656

Frequently Asked Questions

What is the IUPAC name of 8-[3-hydroxy-4-(2-hydroxybenzoyl)phenoxy]octyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate?
The IUPAC name of 8-[3-hydroxy-4-(2-hydroxybenzoyl)phenoxy]octyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate (CID 66671830) is 8-[3-hydroxy-4-(2-hydroxybenzoyl)phenoxy]octyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate.
What is the SMILES notation for 8-[3-hydroxy-4-(2-hydroxybenzoyl)phenoxy]octyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate?
The canonical SMILES for 8-[3-hydroxy-4-(2-hydroxybenzoyl)phenoxy]octyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(C)C(=O)OCCCCCCCCOc1ccc(C(=O)c2ccccc2O)c(O)c1.
What is the InChIKey of 8-[3-hydroxy-4-(2-hydroxybenzoyl)phenoxy]octyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate?
The InChIKey is DZRTZDDPXHKPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O6.C5H8O2/c1-18(2)25(29)31-16-10-6-4-3-5-9-15-30-19-13-14-21(23(27)17-19)24(28)20-11-7-8-12-22(20)26;1-4(2)5(6)7-3/h7-8,11-14,17,26-27H,1,3-6,9-10,15-16H2,2H3;1H2,2-3H3.
What are the key properties of 8-[3-hydroxy-4-(2-hydroxybenzoyl)phenoxy]octyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate?
8-[3-hydroxy-4-(2-hydroxybenzoyl)phenoxy]octyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate has a molecular weight of 526.63 g/mol, XLogP of 5.90, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-hydroxy-4-(2-hydroxybenzoyl)phenoxy]octyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 66671830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).