(3R,7R,10R,11E,13S,16E)-13-ethenyl-2,3,7,10,13,17,21-heptamethyl-6,20-dimethylidenedocosa-1,11,16-triene

C33H56 — CID 163038136

IUPAC(3R,7R,10R,11E,13S,16E)-13-ethenyl-2,3,7,10,13,17,21-heptamethyl-6,20-dimethylidenedocosa-1,11,16-triene
SMILESC=C[C@@](C)(/C=C/[C@H](C)CC[C@@H](C)C(=C)CC[C@@H](C)C(=C)C)CC/C=C(\C)CCC(=C)C(C)C
InChIInChI=1S/C33H56/c1-13-33(12,23-14-15-27(6)16-18-29(8)25(2)3)24-22-28(7)17-19-31(10)32(11)21-20-30(9)26(4)5/h13,15,22,24-25,28,30-31H,1,4,8,11,14,16-21,23H2,2-3,5-7,9-10,12H3/b24-22+,27-15+/t28-,30-,31-,33-/m1/s1
InChIKeyCYEFRELIABSDAV-KTHYUNLOSA-N
MW452.81 g/mol
LogP11.05
Rot. Bonds18

About (3R,7R,10R,11E,13S,16E)-13-ethenyl-2,3,7,10,13,17,21-heptamethyl-6,20-dimethylidenedocosa-1,11,16-triene

(3R,7R,10R,11E,13S,16E)-13-ethenyl-2,3,7,10,13,17,21-heptamethyl-6,20-dimethylidenedocosa-1,11,16-triene (PubChem CID 163038136) has the molecular formula C33H56 and a molecular weight of 452.81 g/mol. Its IUPAC name is (3R,7R,10R,11E,13S,16E)-13-ethenyl-2,3,7,10,13,17,21-heptamethyl-6,20-dimethylidenedocosa-1,11,16-triene.

Molecular Properties

Compound Name(3R,7R,10R,11E,13S,16E)-13-ethenyl-2,3,7,10,13,17,21-heptamethyl-6,20-dimethylidenedocosa-1,11,16-triene
PubChem CID163038136
Molecular FormulaC33H56
Molecular Weight452.81 g/mol
Exact Mass452.44
IUPAC Name(3R,7R,10R,11E,13S,16E)-13-ethenyl-2,3,7,10,13,17,21-heptamethyl-6,20-dimethylidenedocosa-1,11,16-triene
SMILESC=C[C@@](C)(/C=C/[C@H](C)CC[C@@H](C)C(=C)CC[C@@H](C)C(=C)C)CC/C=C(\C)CCC(=C)C(C)C
InChIInChI=1S/C33H56/c1-13-33(12,23-14-15-27(6)16-18-29(8)25(2)3)24-22-28(7)17-19-31(10)32(11)21-20-30(9)26(4)5/h13,15,22,24-25,28,30-31H,1,4,8,11,14,16-21,23H2,2-3,5-7,9-10,12H3/b24-22+,27-15+/t28-,30-,31-,33-/m1/s1
InChIKeyCYEFRELIABSDAV-KTHYUNLOSA-N
XLogP11.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.81
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3R,7R,10R,11E,13S,16E)-13-ethenyl-2,3,7,10,13,17,21-heptamethyl-6,20-dimethylidenedocosa-1,11,16-triene with MolForge

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Related Compounds

Beta-Carotene
CID 5280489
Alpha-Carotene
CID 6419725
Elemene
CID 12309449
Torulene
CID 5281253
Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R-trans)-
CID 89316
alpha-Camphorene
CID 101750
Axerophthene
CID 5287722
gamma-Carotene
CID 5280791
9-Cis-Beta-Carotene
CID 9828626
(13Z)-beta-Carotene
CID 10256668
all-trans-alpha-Carotene
CID 4369188
Beta-Zeacarotene
CID 5280790

Frequently Asked Questions

What is the IUPAC name of (3R,7R,10R,11E,13S,16E)-13-ethenyl-2,3,7,10,13,17,21-heptamethyl-6,20-dimethylidenedocosa-1,11,16-triene?
The IUPAC name of (3R,7R,10R,11E,13S,16E)-13-ethenyl-2,3,7,10,13,17,21-heptamethyl-6,20-dimethylidenedocosa-1,11,16-triene (CID 163038136) is (3R,7R,10R,11E,13S,16E)-13-ethenyl-2,3,7,10,13,17,21-heptamethyl-6,20-dimethylidenedocosa-1,11,16-triene.
What is the SMILES notation for (3R,7R,10R,11E,13S,16E)-13-ethenyl-2,3,7,10,13,17,21-heptamethyl-6,20-dimethylidenedocosa-1,11,16-triene?
The canonical SMILES for (3R,7R,10R,11E,13S,16E)-13-ethenyl-2,3,7,10,13,17,21-heptamethyl-6,20-dimethylidenedocosa-1,11,16-triene is C=C[C@@](C)(/C=C/[C@H](C)CC[C@@H](C)C(=C)CC[C@@H](C)C(=C)C)CC/C=C(\C)CCC(=C)C(C)C.
What is the InChIKey of (3R,7R,10R,11E,13S,16E)-13-ethenyl-2,3,7,10,13,17,21-heptamethyl-6,20-dimethylidenedocosa-1,11,16-triene?
The InChIKey is CYEFRELIABSDAV-KTHYUNLOSA-N. The full InChI is InChI=1S/C33H56/c1-13-33(12,23-14-15-27(6)16-18-29(8)25(2)3)24-22-28(7)17-19-31(10)32(11)21-20-30(9)26(4)5/h13,15,22,24-25,28,30-31H,1,4,8,11,14,16-21,23H2,2-3,5-7,9-10,12H3/b24-22+,27-15+/t28-,30-,31-,33-/m1/s1.
What are the key properties of (3R,7R,10R,11E,13S,16E)-13-ethenyl-2,3,7,10,13,17,21-heptamethyl-6,20-dimethylidenedocosa-1,11,16-triene?
(3R,7R,10R,11E,13S,16E)-13-ethenyl-2,3,7,10,13,17,21-heptamethyl-6,20-dimethylidenedocosa-1,11,16-triene has a molecular weight of 452.81 g/mol, XLogP of 11.05, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,10R,11E,13S,16E)-13-ethenyl-2,3,7,10,13,17,21-heptamethyl-6,20-dimethylidenedocosa-1,11,16-triene is sourced from PubChem (CID 163038136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).