[(3Z,5Z)-2,2,3,8,8-pentamethylnona-3,5-dien-4-yl] 3,5-ditert-butyl-4-hydroxybenzoate

C29H46O3 — CID 142998900

IUPAC[(3Z,5Z)-2,2,3,8,8-pentamethylnona-3,5-dien-4-yl] 3,5-ditert-butyl-4-hydroxybenzoate
SMILESC/C(=C(\C=C/CC(C)(C)C)OC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C)(C)C
InChIInChI=1S/C29H46O3/c1-19(27(5,6)7)23(15-14-16-26(2,3)4)32-25(31)20-17-21(28(8,9)10)24(30)22(18-20)29(11,12)13/h14-15,17-18,30H,16H2,1-13H3/b15-14-,23-19-
InChIKeyWIPUHCBWKKZAPZ-UBFLIBTNSA-N
MW442.68 g/mol
LogP8.46
Rot. Bonds4

About [(3Z,5Z)-2,2,3,8,8-pentamethylnona-3,5-dien-4-yl] 3,5-ditert-butyl-4-hydroxybenzoate

[(3Z,5Z)-2,2,3,8,8-pentamethylnona-3,5-dien-4-yl] 3,5-ditert-butyl-4-hydroxybenzoate (PubChem CID 142998900) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is [(3Z,5Z)-2,2,3,8,8-pentamethylnona-3,5-dien-4-yl] 3,5-ditert-butyl-4-hydroxybenzoate.

Molecular Properties

Compound Name[(3Z,5Z)-2,2,3,8,8-pentamethylnona-3,5-dien-4-yl] 3,5-ditert-butyl-4-hydroxybenzoate
PubChem CID142998900
Molecular FormulaC29H46O3
Molecular Weight442.68 g/mol
Exact Mass442.34
IUPAC Name[(3Z,5Z)-2,2,3,8,8-pentamethylnona-3,5-dien-4-yl] 3,5-ditert-butyl-4-hydroxybenzoate
SMILESC/C(=C(\C=C/CC(C)(C)C)OC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C)(C)C
InChIInChI=1S/C29H46O3/c1-19(27(5,6)7)23(15-14-16-26(2,3)4)32-25(31)20-17-21(28(8,9)10)24(30)22(18-20)29(11,12)13/h14-15,17-18,30H,16H2,1-13H3/b15-14-,23-19-
InChIKeyWIPUHCBWKKZAPZ-UBFLIBTNSA-N
XLogP8.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3Z,5Z)-2,2,3,8,8-pentamethylnona-3,5-dien-4-yl] 3,5-ditert-butyl-4-hydroxybenzoate?
The IUPAC name of [(3Z,5Z)-2,2,3,8,8-pentamethylnona-3,5-dien-4-yl] 3,5-ditert-butyl-4-hydroxybenzoate (CID 142998900) is [(3Z,5Z)-2,2,3,8,8-pentamethylnona-3,5-dien-4-yl] 3,5-ditert-butyl-4-hydroxybenzoate.
What is the SMILES notation for [(3Z,5Z)-2,2,3,8,8-pentamethylnona-3,5-dien-4-yl] 3,5-ditert-butyl-4-hydroxybenzoate?
The canonical SMILES for [(3Z,5Z)-2,2,3,8,8-pentamethylnona-3,5-dien-4-yl] 3,5-ditert-butyl-4-hydroxybenzoate is C/C(=C(\C=C/CC(C)(C)C)OC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C)(C)C.
What is the InChIKey of [(3Z,5Z)-2,2,3,8,8-pentamethylnona-3,5-dien-4-yl] 3,5-ditert-butyl-4-hydroxybenzoate?
The InChIKey is WIPUHCBWKKZAPZ-UBFLIBTNSA-N. The full InChI is InChI=1S/C29H46O3/c1-19(27(5,6)7)23(15-14-16-26(2,3)4)32-25(31)20-17-21(28(8,9)10)24(30)22(18-20)29(11,12)13/h14-15,17-18,30H,16H2,1-13H3/b15-14-,23-19-.
What are the key properties of [(3Z,5Z)-2,2,3,8,8-pentamethylnona-3,5-dien-4-yl] 3,5-ditert-butyl-4-hydroxybenzoate?
[(3Z,5Z)-2,2,3,8,8-pentamethylnona-3,5-dien-4-yl] 3,5-ditert-butyl-4-hydroxybenzoate has a molecular weight of 442.68 g/mol, XLogP of 8.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5Z)-2,2,3,8,8-pentamethylnona-3,5-dien-4-yl] 3,5-ditert-butyl-4-hydroxybenzoate is sourced from PubChem (CID 142998900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).