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

C37H56O4 — CID 57052760

IUPAC1,1-bis[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)(c1cc(C(C)(C)CC)cc(C(C)(C)CC)c1O)c1cc(C(C)(C)CC)cc(C(C)(C)CC)c1O
InChIInChI=1S/C37H56O4/c1-15-30(38)41-37(14,28-22-24(33(6,7)16-2)20-26(31(28)39)35(10,11)18-4)29-23-25(34(8,9)17-3)21-27(32(29)40)36(12,13)19-5/h15,20-23,39-40H,1,16-19H2,2-14H3
InChIKeyOFIGPSBHZVQYSI-UHFFFAOYSA-N
MW564.85 g/mol
LogP9.84
Rot. Bonds12

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

1,1-bis[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl prop-2-enoate (PubChem CID 57052760) has the molecular formula C37H56O4 and a molecular weight of 564.85 g/mol. Its IUPAC name is 1,1-bis[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name1,1-bis[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl prop-2-enoate
PubChem CID57052760
Molecular FormulaC37H56O4
Molecular Weight564.85 g/mol
Exact Mass564.42
IUPAC Name1,1-bis[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)(c1cc(C(C)(C)CC)cc(C(C)(C)CC)c1O)c1cc(C(C)(C)CC)cc(C(C)(C)CC)c1O
InChIInChI=1S/C37H56O4/c1-15-30(38)41-37(14,28-22-24(33(6,7)16-2)20-26(31(28)39)35(10,11)18-4)29-23-25(34(8,9)17-3)21-27(32(29)40)36(12,13)19-5/h15,20-23,39-40H,1,16-19H2,2-14H3
InChIKeyOFIGPSBHZVQYSI-UHFFFAOYSA-N
XLogP9.84
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.85
LogP ≤ 59.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl prop-2-enoate?
The IUPAC name of 1,1-bis[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl prop-2-enoate (CID 57052760) is 1,1-bis[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 1,1-bis[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl prop-2-enoate?
The canonical SMILES for 1,1-bis[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl prop-2-enoate is C=CC(=O)OC(C)(c1cc(C(C)(C)CC)cc(C(C)(C)CC)c1O)c1cc(C(C)(C)CC)cc(C(C)(C)CC)c1O.
What is the InChIKey of 1,1-bis[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl prop-2-enoate?
The InChIKey is OFIGPSBHZVQYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56O4/c1-15-30(38)41-37(14,28-22-24(33(6,7)16-2)20-26(31(28)39)35(10,11)18-4)29-23-25(34(8,9)17-3)21-27(32(29)40)36(12,13)19-5/h15,20-23,39-40H,1,16-19H2,2-14H3.
What are the key properties of 1,1-bis[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl prop-2-enoate?
1,1-bis[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl prop-2-enoate has a molecular weight of 564.85 g/mol, XLogP of 9.84, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 57052760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).