(6S,10R,14E,18E,23R,27R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,14,18-triene

C40H76 — CID 131841492

IUPAC(6S,10R,14E,18E,23R,27R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,14,18-triene
SMILESCC(C)=CCC[C@@H](C)CCC[C@@H](C)CCC/C(C)=C/CC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C40H76/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h19,21-22,34,37-40H,11-18,20,23-32H2,1-10H3/b35-21+,36-22+/t37-,38-,39+,40+/m1/s1
InChIKeyYFTFJUGGUKHGMJ-PQPPKSKMSA-N
MW557.05 g/mol
LogP14.46
Rot. Bonds26

About (6S,10R,14E,18E,23R,27R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,14,18-triene

(6S,10R,14E,18E,23R,27R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,14,18-triene (PubChem CID 131841492) has the molecular formula C40H76 and a molecular weight of 557.05 g/mol. Its IUPAC name is (6S,10R,14E,18E,23R,27R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,14,18-triene.

Molecular Properties

Compound Name(6S,10R,14E,18E,23R,27R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,14,18-triene
PubChem CID131841492
Molecular FormulaC40H76
Molecular Weight557.05 g/mol
Exact Mass556.59
IUPAC Name(6S,10R,14E,18E,23R,27R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,14,18-triene
SMILESCC(C)=CCC[C@@H](C)CCC[C@@H](C)CCC/C(C)=C/CC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C40H76/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h19,21-22,34,37-40H,11-18,20,23-32H2,1-10H3/b35-21+,36-22+/t37-,38-,39+,40+/m1/s1
InChIKeyYFTFJUGGUKHGMJ-PQPPKSKMSA-N
XLogP14.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.05
LogP ≤ 514.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Beta-Bisabolene
CID 10104370
Cyclohexene, 4-methyl-1-(1-methylethyl)-
CID 10369
alpha-Camphorene
CID 101750
1-Methyl-4-(6-Methylhepta-1,5-Dien-2-Yl)Cyclohexene
CID 403919
(-)-Cembrene A
CID 5281384
beta-Terpinene
CID 66841
Cyclohexene, 1-methyl-3-(1-methylethenyl)-
CID 10354
Casbene
CID 5280437
(14E,18E)-lycopadiene
CID 13889926
3-Methyl-1,2-didehydro-2,3-dihydrosqualene
CID 70679146
m-Camphorene
CID 5315649
Npc44581
CID 11747713

Frequently Asked Questions

What is the IUPAC name of (6S,10R,14E,18E,23R,27R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,14,18-triene?
The IUPAC name of (6S,10R,14E,18E,23R,27R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,14,18-triene (CID 131841492) is (6S,10R,14E,18E,23R,27R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,14,18-triene.
What is the SMILES notation for (6S,10R,14E,18E,23R,27R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,14,18-triene?
The canonical SMILES for (6S,10R,14E,18E,23R,27R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,14,18-triene is CC(C)=CCC[C@@H](C)CCC[C@@H](C)CCC/C(C)=C/CC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of (6S,10R,14E,18E,23R,27R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,14,18-triene?
The InChIKey is YFTFJUGGUKHGMJ-PQPPKSKMSA-N. The full InChI is InChI=1S/C40H76/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h19,21-22,34,37-40H,11-18,20,23-32H2,1-10H3/b35-21+,36-22+/t37-,38-,39+,40+/m1/s1.
What are the key properties of (6S,10R,14E,18E,23R,27R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,14,18-triene?
(6S,10R,14E,18E,23R,27R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,14,18-triene has a molecular weight of 557.05 g/mol, XLogP of 14.46, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,10R,14E,18E,23R,27R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,14,18-triene is sourced from PubChem (CID 131841492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).