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

C34H58 — CID 162871879

IUPAC(3R,7R,10S,11E,13S,16R,20R)-10-ethenyl-2,3,7,10,13,16,20,21-octamethyl-6,17-dimethylidenedocosa-1,11,21-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@@H](C)C(=C)CC[C@@H](C)C(=C)C
InChIInChI=1S/C34H58/c1-14-34(13,24-22-33(12)32(11)20-18-29(8)26(4)5)23-21-27(6)15-16-30(9)31(10)19-17-28(7)25(2)3/h14,21,23,27-30,33H,1-2,4,10-11,15-20,22,24H2,3,5-9,12-13H3/b23-21+/t27-,28+,29+,30+,33+,34-/m0/s1
InChIKeyRRFKZRGEWFCPGV-JMRMMISUSA-N
MW466.84 g/mol
LogP11.30
Rot. Bonds19

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

(3R,7R,10S,11E,13S,16R,20R)-10-ethenyl-2,3,7,10,13,16,20,21-octamethyl-6,17-dimethylidenedocosa-1,11,21-triene (PubChem CID 162871879) has the molecular formula C34H58 and a molecular weight of 466.84 g/mol. Its IUPAC name is (3R,7R,10S,11E,13S,16R,20R)-10-ethenyl-2,3,7,10,13,16,20,21-octamethyl-6,17-dimethylidenedocosa-1,11,21-triene.

Molecular Properties

Compound Name(3R,7R,10S,11E,13S,16R,20R)-10-ethenyl-2,3,7,10,13,16,20,21-octamethyl-6,17-dimethylidenedocosa-1,11,21-triene
PubChem CID162871879
Molecular FormulaC34H58
Molecular Weight466.84 g/mol
Exact Mass466.45
IUPAC Name(3R,7R,10S,11E,13S,16R,20R)-10-ethenyl-2,3,7,10,13,16,20,21-octamethyl-6,17-dimethylidenedocosa-1,11,21-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@@H](C)C(=C)CC[C@@H](C)C(=C)C
InChIInChI=1S/C34H58/c1-14-34(13,24-22-33(12)32(11)20-18-29(8)26(4)5)23-21-27(6)15-16-30(9)31(10)19-17-28(7)25(2)3/h14,21,23,27-30,33H,1-2,4,10-11,15-20,22,24H2,3,5-9,12-13H3/b23-21+/t27-,28+,29+,30+,33+,34-/m0/s1
InChIKeyRRFKZRGEWFCPGV-JMRMMISUSA-N
XLogP11.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.84
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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

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Related Compounds

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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,10S,11E,13S,16R,20R)-10-ethenyl-2,3,7,10,13,16,20,21-octamethyl-6,17-dimethylidenedocosa-1,11,21-triene?
The IUPAC name of (3R,7R,10S,11E,13S,16R,20R)-10-ethenyl-2,3,7,10,13,16,20,21-octamethyl-6,17-dimethylidenedocosa-1,11,21-triene (CID 162871879) is (3R,7R,10S,11E,13S,16R,20R)-10-ethenyl-2,3,7,10,13,16,20,21-octamethyl-6,17-dimethylidenedocosa-1,11,21-triene.
What is the SMILES notation for (3R,7R,10S,11E,13S,16R,20R)-10-ethenyl-2,3,7,10,13,16,20,21-octamethyl-6,17-dimethylidenedocosa-1,11,21-triene?
The canonical SMILES for (3R,7R,10S,11E,13S,16R,20R)-10-ethenyl-2,3,7,10,13,16,20,21-octamethyl-6,17-dimethylidenedocosa-1,11,21-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@@H](C)C(=C)CC[C@@H](C)C(=C)C.
What is the InChIKey of (3R,7R,10S,11E,13S,16R,20R)-10-ethenyl-2,3,7,10,13,16,20,21-octamethyl-6,17-dimethylidenedocosa-1,11,21-triene?
The InChIKey is RRFKZRGEWFCPGV-JMRMMISUSA-N. The full InChI is InChI=1S/C34H58/c1-14-34(13,24-22-33(12)32(11)20-18-29(8)26(4)5)23-21-27(6)15-16-30(9)31(10)19-17-28(7)25(2)3/h14,21,23,27-30,33H,1-2,4,10-11,15-20,22,24H2,3,5-9,12-13H3/b23-21+/t27-,28+,29+,30+,33+,34-/m0/s1.
What are the key properties of (3R,7R,10S,11E,13S,16R,20R)-10-ethenyl-2,3,7,10,13,16,20,21-octamethyl-6,17-dimethylidenedocosa-1,11,21-triene?
(3R,7R,10S,11E,13S,16R,20R)-10-ethenyl-2,3,7,10,13,16,20,21-octamethyl-6,17-dimethylidenedocosa-1,11,21-triene has a molecular weight of 466.84 g/mol, XLogP of 11.30, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,10S,11E,13S,16R,20R)-10-ethenyl-2,3,7,10,13,16,20,21-octamethyl-6,17-dimethylidenedocosa-1,11,21-triene is sourced from PubChem (CID 162871879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).