(12E,16E,23E,27E)-20-propan-2-ylnonatriaconta-12,16,23,27-tetraene

C42H78 — CID 177270126

IUPAC(12E,16E,23E,27E)-20-propan-2-ylnonatriaconta-12,16,23,27-tetraene
SMILESCCCCCCCCCCC/C=C/CC/C=C/CCC(CC/C=C/CC/C=C/CCCCCCCCCCC)C(C)C
InChIInChI=1S/C42H78/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42(41(3)4)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h25-28,33-36,41-42H,5-24,29-32,37-40H2,1-4H3/b27-25+,28-26+,35-33+,36-34+
InChIKeyVREZEMDMOWTZOU-VJZGRNJQSA-N
MW583.09 g/mol
LogP15.45
Rot. Bonds33

About (12E,16E,23E,27E)-20-propan-2-ylnonatriaconta-12,16,23,27-tetraene

(12E,16E,23E,27E)-20-propan-2-ylnonatriaconta-12,16,23,27-tetraene (PubChem CID 177270126) has the molecular formula C42H78 and a molecular weight of 583.09 g/mol. Its IUPAC name is (12E,16E,23E,27E)-20-propan-2-ylnonatriaconta-12,16,23,27-tetraene.

Molecular Properties

Compound Name(12E,16E,23E,27E)-20-propan-2-ylnonatriaconta-12,16,23,27-tetraene
PubChem CID177270126
Molecular FormulaC42H78
Molecular Weight583.09 g/mol
Exact Mass582.61
IUPAC Name(12E,16E,23E,27E)-20-propan-2-ylnonatriaconta-12,16,23,27-tetraene
SMILESCCCCCCCCCCC/C=C/CC/C=C/CCC(CC/C=C/CC/C=C/CCCCCCCCCCC)C(C)C
InChIInChI=1S/C42H78/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42(41(3)4)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h25-28,33-36,41-42H,5-24,29-32,37-40H2,1-4H3/b27-25+,28-26+,35-33+,36-34+
InChIKeyVREZEMDMOWTZOU-VJZGRNJQSA-N
XLogP15.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.09
LogP ≤ 515.45
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'}

Analyze (12E,16E,23E,27E)-20-propan-2-ylnonatriaconta-12,16,23,27-tetraene with MolForge

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Related Compounds

(10E,16E,23E,29E)-20-propan-2-ylnonatriaconta-10,16,23,29-tetraene
CID 177270192
(5E,14E,21E,30E)-18-propan-2-ylpentatriaconta-5,14,21,30-tetraene
CID 177270207
(E)-5-propan-2-yltetracos-11-ene
CID 173194520
(3E,16E,23E,36E)-20-propan-2-ylnonatriaconta-3,16,23,36-tetraene
CID 177270023
(2E,14E,21E,33E)-18-propan-2-ylpentatriaconta-2,14,21,33-tetraene
CID 177270133
(2E,16E,23E,37E)-20-propan-2-ylnonatriaconta-2,16,23,37-tetraene
CID 177270034
(3E,8E,15E,20E)-12-propan-2-yltricosa-3,8,15,20-tetraene
CID 177270175
(E)-dodec-5-en-2-ol
CID 10511710
(Z)-3-methylheptadec-6-ene
CID 159647190
tetracos-5-en-2-ol
CID 173208999
5-methylheptadec-8-ene
CID 162470798
heptadeca-5,9-diene
CID 123203573

Frequently Asked Questions

What is the IUPAC name of (12E,16E,23E,27E)-20-propan-2-ylnonatriaconta-12,16,23,27-tetraene?
The IUPAC name of (12E,16E,23E,27E)-20-propan-2-ylnonatriaconta-12,16,23,27-tetraene (CID 177270126) is (12E,16E,23E,27E)-20-propan-2-ylnonatriaconta-12,16,23,27-tetraene.
What is the SMILES notation for (12E,16E,23E,27E)-20-propan-2-ylnonatriaconta-12,16,23,27-tetraene?
The canonical SMILES for (12E,16E,23E,27E)-20-propan-2-ylnonatriaconta-12,16,23,27-tetraene is CCCCCCCCCCC/C=C/CC/C=C/CCC(CC/C=C/CC/C=C/CCCCCCCCCCC)C(C)C.
What is the InChIKey of (12E,16E,23E,27E)-20-propan-2-ylnonatriaconta-12,16,23,27-tetraene?
The InChIKey is VREZEMDMOWTZOU-VJZGRNJQSA-N. The full InChI is InChI=1S/C42H78/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42(41(3)4)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h25-28,33-36,41-42H,5-24,29-32,37-40H2,1-4H3/b27-25+,28-26+,35-33+,36-34+.
What are the key properties of (12E,16E,23E,27E)-20-propan-2-ylnonatriaconta-12,16,23,27-tetraene?
(12E,16E,23E,27E)-20-propan-2-ylnonatriaconta-12,16,23,27-tetraene has a molecular weight of 583.09 g/mol, XLogP of 15.45, 33 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (12E,16E,23E,27E)-20-propan-2-ylnonatriaconta-12,16,23,27-tetraene is sourced from PubChem (CID 177270126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).