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

C19H30O3 — CID 70185343

IUPAC(3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate
SMILESC=C1C(OC(=O)C(C)C)=CC(C(C)(C)C)=C(O)C1C(C)(C)C
InChIInChI=1S/C19H30O3/c1-11(2)17(21)22-14-10-13(18(4,5)6)16(20)15(12(14)3)19(7,8)9/h10-11,15,20H,3H2,1-2,4-9H3
InChIKeyNBBDFCFMMHAETL-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.16
Rot. Bonds2

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

(3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate (PubChem CID 70185343) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate
PubChem CID70185343
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate
SMILESC=C1C(OC(=O)C(C)C)=CC(C(C)(C)C)=C(O)C1C(C)(C)C
InChIInChI=1S/C19H30O3/c1-11(2)17(21)22-14-10-13(18(4,5)6)16(20)15(12(14)3)19(7,8)9/h10-11,15,20H,3H2,1-2,4-9H3
InChIKeyNBBDFCFMMHAETL-UHFFFAOYSA-N
XLogP5.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Hexanoyloxy-2,6,6-trimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 68544123
5-[(1Z)-buta-1,3-dienyl]-3,4-ditert-butyl-6-ethenyl-3,4-dihydropyran-2-one
CID 130354377
3-(3-Tert-butyl-6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)butanoic acid
CID 142626298
(3,5-Ditert-butyl-4,4-dihydroxycyclohexa-1,5-dien-1-yl) propanoate
CID 142702684
(1,3-Ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl) propanoate
CID 150064639
(3,5,5-Tritert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate
CID 150178178
(3,5-Ditert-butyl-4,4-dihydroxy-2-methylcyclohexa-1,5-dien-1-yl) propanoate
CID 152236625
(3,5-Ditert-butyl-5-hydroxycyclohexa-1,3-dien-1-yl) propanoate
CID 153818254
(5,5-Ditert-butyl-4-hydroxycyclohexa-1,3-dien-1-yl) propanoate
CID 154137533
(5-Tert-butyl-4-hydroxy-5-methylcyclohexa-1,3-dien-1-yl) propanoate
CID 157825110
(2,4-Ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl) propanoate
CID 159440811
(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

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate?
The IUPAC name of (3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate (CID 70185343) is (3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate is C=C1C(OC(=O)C(C)C)=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?
The InChIKey is NBBDFCFMMHAETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-11(2)17(21)22-14-10-13(18(4,5)6)16(20)15(12(14)3)19(7,8)9/h10-11,15,20H,3H2,1-2,4-9H3.
What are the key properties of (3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate?
(3,5-ditert-butyl-4-hydroxy-6-methylidenecyclohexa-1,3-dien-1-yl) 2-methylpropanoate has a molecular weight of 306.45 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 70185343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).