2,2,4,4-tetramethyl-5-[(E)-6,6,11-trimethyl-3-methylidene-9-[2-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)ethyl]tridec-8-enyl]-1,3-dioxolane

C33H60O4 — CID 176736394

IUPAC2,2,4,4-tetramethyl-5-[(E)-6,6,11-trimethyl-3-methylidene-9-[2-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)ethyl]tridec-8-enyl]-1,3-dioxolane
SMILESC=C(CCC1OC(C)(C)OC1(C)C)CCC(C)(C)C/C=C(\CCC1OC(C)(C)OC1(C)C)CC(C)CC
InChIInChI=1S/C33H60O4/c1-14-24(2)23-26(16-18-28-31(8,9)37-33(12,13)35-28)20-22-29(4,5)21-19-25(3)15-17-27-30(6,7)36-32(10,11)34-27/h20,24,27-28H,3,14-19,21-23H2,1-2,4-13H3/b26-20+
InChIKeyFAQCORKEDXONFX-LHLOQNFPSA-N
MW520.84 g/mol
LogP9.52
Rot. Bonds14

About 2,2,4,4-tetramethyl-5-[(E)-6,6,11-trimethyl-3-methylidene-9-[2-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)ethyl]tridec-8-enyl]-1,3-dioxolane

2,2,4,4-tetramethyl-5-[(E)-6,6,11-trimethyl-3-methylidene-9-[2-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)ethyl]tridec-8-enyl]-1,3-dioxolane (PubChem CID 176736394) has the molecular formula C33H60O4 and a molecular weight of 520.84 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-5-[(E)-6,6,11-trimethyl-3-methylidene-9-[2-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)ethyl]tridec-8-enyl]-1,3-dioxolane.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-5-[(E)-6,6,11-trimethyl-3-methylidene-9-[2-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)ethyl]tridec-8-enyl]-1,3-dioxolane
PubChem CID176736394
Molecular FormulaC33H60O4
Molecular Weight520.84 g/mol
Exact Mass520.45
IUPAC Name2,2,4,4-tetramethyl-5-[(E)-6,6,11-trimethyl-3-methylidene-9-[2-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)ethyl]tridec-8-enyl]-1,3-dioxolane
SMILESC=C(CCC1OC(C)(C)OC1(C)C)CCC(C)(C)C/C=C(\CCC1OC(C)(C)OC1(C)C)CC(C)CC
InChIInChI=1S/C33H60O4/c1-14-24(2)23-26(16-18-28-31(8,9)37-33(12,13)35-28)20-22-29(4,5)21-19-25(3)15-17-27-30(6,7)36-32(10,11)34-27/h20,24,27-28H,3,14-19,21-23H2,1-2,4-13H3/b26-20+
InChIKeyFAQCORKEDXONFX-LHLOQNFPSA-N
XLogP9.52
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.84
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,4,4-tetramethyl-5-[(E)-6,6,11-trimethyl-3-methylidene-9-[2-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)ethyl]tridec-8-enyl]-1,3-dioxolane with MolForge

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Related Compounds

(5R)-2,2,4,4-tetramethyl-5-[(3S)-3-methylpent-4-enyl]-1,3-dioxolane
CID 6941978
S-tert-butyl 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate
CID 11108989
methyl (2R,4E,8E)-2,5,9-trimethyl-2-(methylsulfanylmethoxy)-11-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)undeca-4,8-dienoate
CID 11719184
2,6-dimethyl-4-methylideneoctane
CID 12567282
3-ethyl-5-methylhept-2-ene
CID 90962982
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 14238831
(3R)-5-(3,3-dimethyloxiran-2-yl)-3-methylpentan-1-ol
CID 101088823
2,2-dimethyl-3-[(3Z)-3-methyl-7-methylidenenona-3,8-dienyl]oxirane
CID 102406914
1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-3-en-1-ol
CID 132600131
7,7-dimethyl-4,9-dimethylideneundec-10-en-2-amine
CID 146613577
(1R)-1-[(4R,5R)-5-[(1R)-1-hydroxy-5-methylhex-5-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-5-en-1-ol
CID 10520206
(2S,4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienyl]-1,1,4a-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol
CID 11227371

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethyl-5-[(E)-6,6,11-trimethyl-3-methylidene-9-[2-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)ethyl]tridec-8-enyl]-1,3-dioxolane?
The IUPAC name of 2,2,4,4-tetramethyl-5-[(E)-6,6,11-trimethyl-3-methylidene-9-[2-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)ethyl]tridec-8-enyl]-1,3-dioxolane (CID 176736394) is 2,2,4,4-tetramethyl-5-[(E)-6,6,11-trimethyl-3-methylidene-9-[2-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)ethyl]tridec-8-enyl]-1,3-dioxolane.
What is the SMILES notation for 2,2,4,4-tetramethyl-5-[(E)-6,6,11-trimethyl-3-methylidene-9-[2-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)ethyl]tridec-8-enyl]-1,3-dioxolane?
The canonical SMILES for 2,2,4,4-tetramethyl-5-[(E)-6,6,11-trimethyl-3-methylidene-9-[2-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)ethyl]tridec-8-enyl]-1,3-dioxolane is C=C(CCC1OC(C)(C)OC1(C)C)CCC(C)(C)C/C=C(\CCC1OC(C)(C)OC1(C)C)CC(C)CC.
What is the InChIKey of 2,2,4,4-tetramethyl-5-[(E)-6,6,11-trimethyl-3-methylidene-9-[2-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)ethyl]tridec-8-enyl]-1,3-dioxolane?
The InChIKey is FAQCORKEDXONFX-LHLOQNFPSA-N. The full InChI is InChI=1S/C33H60O4/c1-14-24(2)23-26(16-18-28-31(8,9)37-33(12,13)35-28)20-22-29(4,5)21-19-25(3)15-17-27-30(6,7)36-32(10,11)34-27/h20,24,27-28H,3,14-19,21-23H2,1-2,4-13H3/b26-20+.
What are the key properties of 2,2,4,4-tetramethyl-5-[(E)-6,6,11-trimethyl-3-methylidene-9-[2-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)ethyl]tridec-8-enyl]-1,3-dioxolane?
2,2,4,4-tetramethyl-5-[(E)-6,6,11-trimethyl-3-methylidene-9-[2-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)ethyl]tridec-8-enyl]-1,3-dioxolane has a molecular weight of 520.84 g/mol, XLogP of 9.52, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-5-[(E)-6,6,11-trimethyl-3-methylidene-9-[2-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)ethyl]tridec-8-enyl]-1,3-dioxolane is sourced from PubChem (CID 176736394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).