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

C37H56O3 — CID 10907737

IUPAC[2-[1-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl]-4,6-bis(2-methylbutan-2-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(C(C)c2cc(C(C)(C)CC)cc(C(C)(C)CC)c2O)cc(C(C)(C)CC)cc1C(C)(C)CC
InChIInChI=1S/C37H56O3/c1-15-31(38)40-33-28(21-26(35(9,10)17-3)23-30(33)37(13,14)19-5)24(6)27-20-25(34(7,8)16-2)22-29(32(27)39)36(11,12)18-4/h15,20-24,39H,1,16-19H2,2-14H3
InChIKeySTLLXWLDRUVCHL-UHFFFAOYSA-N
MW548.85 g/mol
LogP10.39
Rot. Bonds12

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

[2-[1-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl]-4,6-bis(2-methylbutan-2-yl)phenyl] prop-2-enoate (PubChem CID 10907737) has the molecular formula C37H56O3 and a molecular weight of 548.85 g/mol. Its IUPAC name is [2-[1-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl]-4,6-bis(2-methylbutan-2-yl)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[1-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl]-4,6-bis(2-methylbutan-2-yl)phenyl] prop-2-enoate
PubChem CID10907737
Molecular FormulaC37H56O3
Molecular Weight548.85 g/mol
Exact Mass548.42
IUPAC Name[2-[1-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl]-4,6-bis(2-methylbutan-2-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(C(C)c2cc(C(C)(C)CC)cc(C(C)(C)CC)c2O)cc(C(C)(C)CC)cc1C(C)(C)CC
InChIInChI=1S/C37H56O3/c1-15-31(38)40-33-28(21-26(35(9,10)17-3)23-30(33)37(13,14)19-5)24(6)27-20-25(34(7,8)16-2)22-29(32(27)39)36(11,12)18-4/h15,20-24,39H,1,16-19H2,2-14H3
InChIKeySTLLXWLDRUVCHL-UHFFFAOYSA-N
XLogP10.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.85
LogP ≤ 510.39
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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Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl]-4,6-bis(2-methylbutan-2-yl)phenyl] prop-2-enoate?
The IUPAC name of [2-[1-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl]-4,6-bis(2-methylbutan-2-yl)phenyl] prop-2-enoate (CID 10907737) is [2-[1-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl]-4,6-bis(2-methylbutan-2-yl)phenyl] prop-2-enoate.
What is the SMILES notation for [2-[1-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl]-4,6-bis(2-methylbutan-2-yl)phenyl] prop-2-enoate?
The canonical SMILES for [2-[1-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl]-4,6-bis(2-methylbutan-2-yl)phenyl] prop-2-enoate is C=CC(=O)Oc1c(C(C)c2cc(C(C)(C)CC)cc(C(C)(C)CC)c2O)cc(C(C)(C)CC)cc1C(C)(C)CC.
What is the InChIKey of [2-[1-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl]-4,6-bis(2-methylbutan-2-yl)phenyl] prop-2-enoate?
The InChIKey is STLLXWLDRUVCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56O3/c1-15-31(38)40-33-28(21-26(35(9,10)17-3)23-30(33)37(13,14)19-5)24(6)27-20-25(34(7,8)16-2)22-29(32(27)39)36(11,12)18-4/h15,20-24,39H,1,16-19H2,2-14H3.
What are the key properties of [2-[1-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl]-4,6-bis(2-methylbutan-2-yl)phenyl] prop-2-enoate?
[2-[1-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl]-4,6-bis(2-methylbutan-2-yl)phenyl] prop-2-enoate has a molecular weight of 548.85 g/mol, XLogP of 10.39, 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-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl]-4,6-bis(2-methylbutan-2-yl)phenyl] prop-2-enoate is sourced from PubChem (CID 10907737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).