3,20-ditert-butyl-2,2,21,21-tetramethyldocosa-3,5,7,9,11,13,15,17,19-nonaene

C34H52 — CID 91436840

IUPAC3,20-ditert-butyl-2,2,21,21-tetramethyldocosa-3,5,7,9,11,13,15,17,19-nonaene
SMILESCC(C)(C)C(=CC=CC=CC=CC=CC=CC=CC=CC=C(C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C34H52/c1-31(2,3)29(32(4,5)6)27-25-23-21-19-17-15-13-14-16-18-20-22-24-26-28-30(33(7,8)9)34(10,11)12/h13-28H,1-12H3
InChIKeyNXTLQUJIAJGMBI-UHFFFAOYSA-N
MW460.79 g/mol
LogP10.92
Rot. Bonds8

About 3,20-ditert-butyl-2,2,21,21-tetramethyldocosa-3,5,7,9,11,13,15,17,19-nonaene

3,20-ditert-butyl-2,2,21,21-tetramethyldocosa-3,5,7,9,11,13,15,17,19-nonaene (PubChem CID 91436840) has the molecular formula C34H52 and a molecular weight of 460.79 g/mol. Its IUPAC name is 3,20-ditert-butyl-2,2,21,21-tetramethyldocosa-3,5,7,9,11,13,15,17,19-nonaene.

Molecular Properties

Compound Name3,20-ditert-butyl-2,2,21,21-tetramethyldocosa-3,5,7,9,11,13,15,17,19-nonaene
PubChem CID91436840
Molecular FormulaC34H52
Molecular Weight460.79 g/mol
Exact Mass460.41
IUPAC Name3,20-ditert-butyl-2,2,21,21-tetramethyldocosa-3,5,7,9,11,13,15,17,19-nonaene
SMILESCC(C)(C)C(=CC=CC=CC=CC=CC=CC=CC=CC=C(C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C34H52/c1-31(2,3)29(32(4,5)6)27-25-23-21-19-17-15-13-14-16-18-20-22-24-26-28-30(33(7,8)9)34(10,11)12/h13-28H,1-12H3
InChIKeyNXTLQUJIAJGMBI-UHFFFAOYSA-N
XLogP10.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.79
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Lycopene
CID 446925
Phytoene
CID 5280784
All-Trans-Phytofluene
CID 6436722
xi-Carotene
CID 5280788
Neurosporene
CID 5280789
15-cis-Phytoene
CID 9963391
15,9'-Di-cis-phytofluene
CID 51351778
Prolycopene
CID 10918539
All-trans-3,4-didehydrolycopene
CID 16061227
7,9,9'-Tri-cis-neurosporene
CID 25244751
Zeta-Carotene
CID 6440490
5-cis-Lycopene
CID 11756979

Frequently Asked Questions

What is the IUPAC name of 3,20-ditert-butyl-2,2,21,21-tetramethyldocosa-3,5,7,9,11,13,15,17,19-nonaene?
The IUPAC name of 3,20-ditert-butyl-2,2,21,21-tetramethyldocosa-3,5,7,9,11,13,15,17,19-nonaene (CID 91436840) is 3,20-ditert-butyl-2,2,21,21-tetramethyldocosa-3,5,7,9,11,13,15,17,19-nonaene.
What is the SMILES notation for 3,20-ditert-butyl-2,2,21,21-tetramethyldocosa-3,5,7,9,11,13,15,17,19-nonaene?
The canonical SMILES for 3,20-ditert-butyl-2,2,21,21-tetramethyldocosa-3,5,7,9,11,13,15,17,19-nonaene is CC(C)(C)C(=CC=CC=CC=CC=CC=CC=CC=CC=C(C(C)(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3,20-ditert-butyl-2,2,21,21-tetramethyldocosa-3,5,7,9,11,13,15,17,19-nonaene?
The InChIKey is NXTLQUJIAJGMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52/c1-31(2,3)29(32(4,5)6)27-25-23-21-19-17-15-13-14-16-18-20-22-24-26-28-30(33(7,8)9)34(10,11)12/h13-28H,1-12H3.
What are the key properties of 3,20-ditert-butyl-2,2,21,21-tetramethyldocosa-3,5,7,9,11,13,15,17,19-nonaene?
3,20-ditert-butyl-2,2,21,21-tetramethyldocosa-3,5,7,9,11,13,15,17,19-nonaene has a molecular weight of 460.79 g/mol, XLogP of 10.92, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,20-ditert-butyl-2,2,21,21-tetramethyldocosa-3,5,7,9,11,13,15,17,19-nonaene is sourced from PubChem (CID 91436840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).