[2-[1-[2-hydroxy-3-methyl-5-(2-methylpentan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylpentan-2-yl)phenyl] prop-2-enoate

C35H52O3 — CID 89252908

IUPAC[2-[1-[2-hydroxy-3-methyl-5-(2-methylpentan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylpentan-2-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(C(C)c2cc(C(C)(C)CCC)cc(C)c2O)cc(C(C)(C)CCC)cc1C(C)(C)CC
InChIInChI=1S/C35H52O3/c1-13-17-34(9,10)25-19-23(5)31(37)27(20-25)24(6)28-21-26(35(11,12)18-14-2)22-29(33(7,8)16-4)32(28)38-30(36)15-3/h15,19-22,24,37H,3,13-14,16-18H2,1-2,4-12H3
InChIKeyDPAOCDQLXQNKRU-UHFFFAOYSA-N
MW520.80 g/mol
LogP9.79
Rot. Bonds12

About [2-[1-[2-hydroxy-3-methyl-5-(2-methylpentan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylpentan-2-yl)phenyl] prop-2-enoate

[2-[1-[2-hydroxy-3-methyl-5-(2-methylpentan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylpentan-2-yl)phenyl] prop-2-enoate (PubChem CID 89252908) has the molecular formula C35H52O3 and a molecular weight of 520.80 g/mol. Its IUPAC name is [2-[1-[2-hydroxy-3-methyl-5-(2-methylpentan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylpentan-2-yl)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[1-[2-hydroxy-3-methyl-5-(2-methylpentan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylpentan-2-yl)phenyl] prop-2-enoate
PubChem CID89252908
Molecular FormulaC35H52O3
Molecular Weight520.80 g/mol
Exact Mass520.39
IUPAC Name[2-[1-[2-hydroxy-3-methyl-5-(2-methylpentan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylpentan-2-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(C(C)c2cc(C(C)(C)CCC)cc(C)c2O)cc(C(C)(C)CCC)cc1C(C)(C)CC
InChIInChI=1S/C35H52O3/c1-13-17-34(9,10)25-19-23(5)31(37)27(20-25)24(6)28-21-26(35(11,12)18-14-2)22-29(33(7,8)16-4)32(28)38-30(36)15-3/h15,19-22,24,37H,3,13-14,16-18H2,1-2,4-12H3
InChIKeyDPAOCDQLXQNKRU-UHFFFAOYSA-N
XLogP9.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.80
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-[2-hydroxy-3-methyl-5-(2-methylheptan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylheptan-2-yl)phenyl] prop-2-enoate
CID 90349212
[2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate
CID 58003300
[2-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]-4,6-bis(2,2-dimethylpropyl)phenyl] prop-2-enoate
CID 142655058
2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenol;[2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenyl] prop-2-enoate
CID 54023618
1,1-bis[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl prop-2-enoate
CID 57052760
[2-tert-butyl-6-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methylphenyl] prop-2-enoate
CID 154399243
2-methoxy-1-[1-[2-methoxy-3-(2-methylbutan-2-yl)phenyl]ethyl]-3,5-bis(2-methylbutan-2-yl)benzene
CID 20724703
[2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 2-methylprop-2-enoate
CID 21290800
5-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2,5-dimethylhexanoic acid
CID 88714569
[2-tert-butyl-6-[(3-tert-butyl-5-ethylphenyl)-hydroxymethyl]-4-methylphenyl] prop-2-enoate
CID 155608020
2-tert-butyl-6-methyl-4-(2-methylbutan-2-yl)phenol
CID 20689836
2-butyl-6-[1-[3-butyl-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl]-4-(2-methylbutan-2-yl)phenol
CID 18781595

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-hydroxy-3-methyl-5-(2-methylpentan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylpentan-2-yl)phenyl] prop-2-enoate?
The IUPAC name of [2-[1-[2-hydroxy-3-methyl-5-(2-methylpentan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylpentan-2-yl)phenyl] prop-2-enoate (CID 89252908) is [2-[1-[2-hydroxy-3-methyl-5-(2-methylpentan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylpentan-2-yl)phenyl] prop-2-enoate.
What is the SMILES notation for [2-[1-[2-hydroxy-3-methyl-5-(2-methylpentan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylpentan-2-yl)phenyl] prop-2-enoate?
The canonical SMILES for [2-[1-[2-hydroxy-3-methyl-5-(2-methylpentan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylpentan-2-yl)phenyl] prop-2-enoate is C=CC(=O)Oc1c(C(C)c2cc(C(C)(C)CCC)cc(C)c2O)cc(C(C)(C)CCC)cc1C(C)(C)CC.
What is the InChIKey of [2-[1-[2-hydroxy-3-methyl-5-(2-methylpentan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylpentan-2-yl)phenyl] prop-2-enoate?
The InChIKey is DPAOCDQLXQNKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O3/c1-13-17-34(9,10)25-19-23(5)31(37)27(20-25)24(6)28-21-26(35(11,12)18-14-2)22-29(33(7,8)16-4)32(28)38-30(36)15-3/h15,19-22,24,37H,3,13-14,16-18H2,1-2,4-12H3.
What are the key properties of [2-[1-[2-hydroxy-3-methyl-5-(2-methylpentan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylpentan-2-yl)phenyl] prop-2-enoate?
[2-[1-[2-hydroxy-3-methyl-5-(2-methylpentan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylpentan-2-yl)phenyl] prop-2-enoate has a molecular weight of 520.80 g/mol, XLogP of 9.79, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-hydroxy-3-methyl-5-(2-methylpentan-2-yl)phenyl]ethyl]-6-(2-methylbutan-2-yl)-4-(2-methylpentan-2-yl)phenyl] prop-2-enoate is sourced from PubChem (CID 89252908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).