tert-butyl 3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate

C20H36O4 — CID 20767058

IUPACtert-butyl 3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate
SMILESC=CCC(C)C(C)C(C)C(=O)C(C)(C)C(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C20H36O4/c1-10-11-13(2)14(3)15(4)18(23)20(8,9)16(21)12-17(22)24-19(5,6)7/h10,13-16,21H,1,11-12H2,2-9H3
InChIKeyCCVGIWRHVQJOBC-UHFFFAOYSA-N
MW340.50 g/mol
LogP4.16
Rot. Bonds9

About tert-butyl 3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate

tert-butyl 3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate (PubChem CID 20767058) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate
PubChem CID20767058
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Nametert-butyl 3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate
SMILESC=CCC(C)C(C)C(C)C(=O)C(C)(C)C(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C20H36O4/c1-10-11-13(2)14(3)15(4)18(23)20(8,9)16(21)12-17(22)24-19(5,6)7/h10,13-16,21H,1,11-12H2,2-9H3
InChIKeyCCVGIWRHVQJOBC-UHFFFAOYSA-N
XLogP4.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate?
The IUPAC name of tert-butyl 3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate (CID 20767058) is tert-butyl 3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate.
What is the SMILES notation for tert-butyl 3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate?
The canonical SMILES for tert-butyl 3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate is C=CCC(C)C(C)C(C)C(=O)C(C)(C)C(O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate?
The InChIKey is CCVGIWRHVQJOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-10-11-13(2)14(3)15(4)18(23)20(8,9)16(21)12-17(22)24-19(5,6)7/h10,13-16,21H,1,11-12H2,2-9H3.
What are the key properties of tert-butyl 3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate?
tert-butyl 3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate has a molecular weight of 340.50 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate is sourced from PubChem (CID 20767058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).