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

C37H64 — CID 162954066

IUPAC(3R,7R,10S,11E,13R,16R,20R,21Z)-10-ethenyl-2,3,7,10,13,16,20-heptamethyl-6,17-dimethylidene-21-propan-2-yltricosa-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)C(C)C)CC[C@@H](C)C(=C)CC[C@@H](C)C(=C)C
InChIInChI=1S/C37H64/c1-15-36(28(5)6)35(13)22-21-32(10)31(9)18-17-29(7)23-25-37(14,16-2)26-24-34(12)33(11)20-19-30(8)27(3)4/h15-16,23,25,28-31,34-35H,2-3,10-11,17-22,24,26H2,1,4-9,12-14H3/b25-23+,36-15-/t29-,30-,31-,34-,35-,37+/m1/s1
InChIKeyMKMRIIIDLBYFBR-AYGLTHETSA-N
MW508.92 g/mol
LogP12.33
Rot. Bonds20

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

(3R,7R,10S,11E,13R,16R,20R,21Z)-10-ethenyl-2,3,7,10,13,16,20-heptamethyl-6,17-dimethylidene-21-propan-2-yltricosa-1,11,21-triene (PubChem CID 162954066) has the molecular formula C37H64 and a molecular weight of 508.92 g/mol. Its IUPAC name is (3R,7R,10S,11E,13R,16R,20R,21Z)-10-ethenyl-2,3,7,10,13,16,20-heptamethyl-6,17-dimethylidene-21-propan-2-yltricosa-1,11,21-triene.

Molecular Properties

Compound Name(3R,7R,10S,11E,13R,16R,20R,21Z)-10-ethenyl-2,3,7,10,13,16,20-heptamethyl-6,17-dimethylidene-21-propan-2-yltricosa-1,11,21-triene
PubChem CID162954066
Molecular FormulaC37H64
Molecular Weight508.92 g/mol
Exact Mass508.50
IUPAC Name(3R,7R,10S,11E,13R,16R,20R,21Z)-10-ethenyl-2,3,7,10,13,16,20-heptamethyl-6,17-dimethylidene-21-propan-2-yltricosa-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)C(C)C)CC[C@@H](C)C(=C)CC[C@@H](C)C(=C)C
InChIInChI=1S/C37H64/c1-15-36(28(5)6)35(13)22-21-32(10)31(9)18-17-29(7)23-25-37(14,16-2)26-24-34(12)33(11)20-19-30(8)27(3)4/h15-16,23,25,28-31,34-35H,2-3,10-11,17-22,24,26H2,1,4-9,12-14H3/b25-23+,36-15-/t29-,30-,31-,34-,35-,37+/m1/s1
InChIKeyMKMRIIIDLBYFBR-AYGLTHETSA-N
XLogP12.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.92
LogP ≤ 512.33
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,13R,16R,20R,21Z)-10-ethenyl-2,3,7,10,13,16,20-heptamethyl-6,17-dimethylidene-21-propan-2-yltricosa-1,11,21-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,10S,11E,13R,16R,20R,21Z)-10-ethenyl-2,3,7,10,13,16,20-heptamethyl-6,17-dimethylidene-21-propan-2-yltricosa-1,11,21-triene?
The IUPAC name of (3R,7R,10S,11E,13R,16R,20R,21Z)-10-ethenyl-2,3,7,10,13,16,20-heptamethyl-6,17-dimethylidene-21-propan-2-yltricosa-1,11,21-triene (CID 162954066) is (3R,7R,10S,11E,13R,16R,20R,21Z)-10-ethenyl-2,3,7,10,13,16,20-heptamethyl-6,17-dimethylidene-21-propan-2-yltricosa-1,11,21-triene.
What is the SMILES notation for (3R,7R,10S,11E,13R,16R,20R,21Z)-10-ethenyl-2,3,7,10,13,16,20-heptamethyl-6,17-dimethylidene-21-propan-2-yltricosa-1,11,21-triene?
The canonical SMILES for (3R,7R,10S,11E,13R,16R,20R,21Z)-10-ethenyl-2,3,7,10,13,16,20-heptamethyl-6,17-dimethylidene-21-propan-2-yltricosa-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)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,13R,16R,20R,21Z)-10-ethenyl-2,3,7,10,13,16,20-heptamethyl-6,17-dimethylidene-21-propan-2-yltricosa-1,11,21-triene?
The InChIKey is MKMRIIIDLBYFBR-AYGLTHETSA-N. The full InChI is InChI=1S/C37H64/c1-15-36(28(5)6)35(13)22-21-32(10)31(9)18-17-29(7)23-25-37(14,16-2)26-24-34(12)33(11)20-19-30(8)27(3)4/h15-16,23,25,28-31,34-35H,2-3,10-11,17-22,24,26H2,1,4-9,12-14H3/b25-23+,36-15-/t29-,30-,31-,34-,35-,37+/m1/s1.
What are the key properties of (3R,7R,10S,11E,13R,16R,20R,21Z)-10-ethenyl-2,3,7,10,13,16,20-heptamethyl-6,17-dimethylidene-21-propan-2-yltricosa-1,11,21-triene?
(3R,7R,10S,11E,13R,16R,20R,21Z)-10-ethenyl-2,3,7,10,13,16,20-heptamethyl-6,17-dimethylidene-21-propan-2-yltricosa-1,11,21-triene has a molecular weight of 508.92 g/mol, XLogP of 12.33, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,10S,11E,13R,16R,20R,21Z)-10-ethenyl-2,3,7,10,13,16,20-heptamethyl-6,17-dimethylidene-21-propan-2-yltricosa-1,11,21-triene is sourced from PubChem (CID 162954066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).