(3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate;tris((3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) propanoate)

C73H114O12 — CID 173005226

IUPAC(3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate;tris((3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) propanoate)
SMILESC=C1C(OC(=O)C(C)C)=CC(C(C)(C)C)=C(O)C1C(C)(C)C.C=C1C(OC(=O)CC)=CC(C(C)(C)C)=C(O)C1C(C)(C)C.C=C1C(OC(=O)CC)=CC(C(C)(C)C)=C(O)C1C(C)(C)C.C=C1C(OC(=O)CC)=CC(C(C)(C)C)=C(O)C1C(C)(C)C
InChIInChI=1S/C19H30O3.3C18H28O3/c1-11(2)17(21)22-14-10-13(18(4,5)6)16(20)15(12(14)3)19(7,8)9;3*1-9-14(19)21-13-10-12(17(3,4)5)16(20)15(11(13)2)18(6,7)8/h10-11,15,20H,3H2,1-2,4-9H3;3*10,15,20H,2,9H2,1,3-8H3
InChIKeyJHKQYEVXXBFEBO-UHFFFAOYSA-N
MW1183.70 g/mol
LogP19.90
Rot. Bonds8

About (3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate;tris((3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) propanoate)

(3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate;tris((3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) propanoate) (PubChem CID 173005226) has the molecular formula C73H114O12 and a molecular weight of 1183.70 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate;tris((3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) propanoate).

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate;tris((3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) propanoate)
PubChem CID173005226
Molecular FormulaC73H114O12
Molecular Weight1183.70 g/mol
Exact Mass1182.83
IUPAC Name(3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate;tris((3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) propanoate)
SMILESC=C1C(OC(=O)C(C)C)=CC(C(C)(C)C)=C(O)C1C(C)(C)C.C=C1C(OC(=O)CC)=CC(C(C)(C)C)=C(O)C1C(C)(C)C.C=C1C(OC(=O)CC)=CC(C(C)(C)C)=C(O)C1C(C)(C)C.C=C1C(OC(=O)CC)=CC(C(C)(C)C)=C(O)C1C(C)(C)C
InChIInChI=1S/C19H30O3.3C18H28O3/c1-11(2)17(21)22-14-10-13(18(4,5)6)16(20)15(12(14)3)19(7,8)9;3*1-9-14(19)21-13-10-12(17(3,4)5)16(20)15(11(13)2)18(6,7)8/h10-11,15,20H,3H2,1-2,4-9H3;3*10,15,20H,2,9H2,1,3-8H3
InChIKeyJHKQYEVXXBFEBO-UHFFFAOYSA-N
XLogP19.90
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.70
LogP ≤ 519.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate;tris((3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) propanoate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate;tris((3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) propanoate)?
The IUPAC name of (3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate;tris((3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) propanoate) (CID 173005226) is (3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate;tris((3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) propanoate).
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate;tris((3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) propanoate)?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate;tris((3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) propanoate) is C=C1C(OC(=O)C(C)C)=CC(C(C)(C)C)=C(O)C1C(C)(C)C.C=C1C(OC(=O)CC)=CC(C(C)(C)C)=C(O)C1C(C)(C)C.C=C1C(OC(=O)CC)=CC(C(C)(C)C)=C(O)C1C(C)(C)C.C=C1C(OC(=O)CC)=CC(C(C)(C)C)=C(O)C1C(C)(C)C.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate;tris((3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) propanoate)?
The InChIKey is JHKQYEVXXBFEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3.3C18H28O3/c1-11(2)17(21)22-14-10-13(18(4,5)6)16(20)15(12(14)3)19(7,8)9;3*1-9-14(19)21-13-10-12(17(3,4)5)16(20)15(11(13)2)18(6,7)8/h10-11,15,20H,3H2,1-2,4-9H3;3*10,15,20H,2,9H2,1,3-8H3.
What are the key properties of (3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate;tris((3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) propanoate)?
(3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate;tris((3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) propanoate) has a molecular weight of 1183.70 g/mol, XLogP of 19.90, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate;tris((3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) propanoate) is sourced from PubChem (CID 173005226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).