(5E,9E,13E,17E,21E,25E,29E,33E)-6,10,14,18,22,26,30,34,38-nonamethylnonatriaconta-5,9,13,17,21,25,29,33,37-nonaen-1-yne

C48H76 — CID 11479321

IUPAC(5E,9E,13E,17E,21E,25E,29E,33E)-6,10,14,18,22,26,30,34,38-nonamethylnonatriaconta-5,9,13,17,21,25,29,33,37-nonaen-1-yne
SMILESC#CCC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C48H76/c1-12-13-14-24-41(4)26-16-28-43(6)30-18-32-45(8)34-20-36-47(10)38-22-39-48(11)37-21-35-46(9)33-19-31-44(7)29-17-27-42(5)25-15-23-40(2)3/h1,23-24,27-28,31-32,35-36,39H,13-22,25-26,29-30,33-34,37-38H2,2-11H3/b41-24+,42-27+,43-28+,44-31+,45-32+,46-35+,47-36+,48-39+
InChIKeyXVSHRVHZFZRDHM-HHGAMUSGSA-N
MW653.14 g/mol
LogP16.18
Rot. Bonds26

About (5E,9E,13E,17E,21E,25E,29E,33E)-6,10,14,18,22,26,30,34,38-nonamethylnonatriaconta-5,9,13,17,21,25,29,33,37-nonaen-1-yne

(5E,9E,13E,17E,21E,25E,29E,33E)-6,10,14,18,22,26,30,34,38-nonamethylnonatriaconta-5,9,13,17,21,25,29,33,37-nonaen-1-yne (PubChem CID 11479321) has the molecular formula C48H76 and a molecular weight of 653.14 g/mol. Its IUPAC name is (5E,9E,13E,17E,21E,25E,29E,33E)-6,10,14,18,22,26,30,34,38-nonamethylnonatriaconta-5,9,13,17,21,25,29,33,37-nonaen-1-yne.

Molecular Properties

Compound Name(5E,9E,13E,17E,21E,25E,29E,33E)-6,10,14,18,22,26,30,34,38-nonamethylnonatriaconta-5,9,13,17,21,25,29,33,37-nonaen-1-yne
PubChem CID11479321
Molecular FormulaC48H76
Molecular Weight653.14 g/mol
Exact Mass652.59
IUPAC Name(5E,9E,13E,17E,21E,25E,29E,33E)-6,10,14,18,22,26,30,34,38-nonamethylnonatriaconta-5,9,13,17,21,25,29,33,37-nonaen-1-yne
SMILESC#CCC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C48H76/c1-12-13-14-24-41(4)26-16-28-43(6)30-18-32-45(8)34-20-36-47(10)38-22-39-48(11)37-21-35-46(9)33-19-31-44(7)29-17-27-42(5)25-15-23-40(2)3/h1,23-24,27-28,31-32,35-36,39H,13-22,25-26,29-30,33-34,37-38H2,2-11H3/b41-24+,42-27+,43-28+,44-31+,45-32+,46-35+,47-36+,48-39+
InChIKeyXVSHRVHZFZRDHM-HHGAMUSGSA-N
XLogP16.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.14
LogP ≤ 516.18
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (5E,9E,13E,17E,21E,25E,29E,33E)-6,10,14,18,22,26,30,34,38-nonamethylnonatriaconta-5,9,13,17,21,25,29,33,37-nonaen-1-yne with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E,9E,13E,17E,21E,25E,29E,33E)-6,10,14,18,22,26,30,34,38-nonamethylnonatriaconta-5,9,13,17,21,25,29,33,37-nonaen-1-yne?
The IUPAC name of (5E,9E,13E,17E,21E,25E,29E,33E)-6,10,14,18,22,26,30,34,38-nonamethylnonatriaconta-5,9,13,17,21,25,29,33,37-nonaen-1-yne (CID 11479321) is (5E,9E,13E,17E,21E,25E,29E,33E)-6,10,14,18,22,26,30,34,38-nonamethylnonatriaconta-5,9,13,17,21,25,29,33,37-nonaen-1-yne.
What is the SMILES notation for (5E,9E,13E,17E,21E,25E,29E,33E)-6,10,14,18,22,26,30,34,38-nonamethylnonatriaconta-5,9,13,17,21,25,29,33,37-nonaen-1-yne?
The canonical SMILES for (5E,9E,13E,17E,21E,25E,29E,33E)-6,10,14,18,22,26,30,34,38-nonamethylnonatriaconta-5,9,13,17,21,25,29,33,37-nonaen-1-yne is C#CCC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (5E,9E,13E,17E,21E,25E,29E,33E)-6,10,14,18,22,26,30,34,38-nonamethylnonatriaconta-5,9,13,17,21,25,29,33,37-nonaen-1-yne?
The InChIKey is XVSHRVHZFZRDHM-HHGAMUSGSA-N. The full InChI is InChI=1S/C48H76/c1-12-13-14-24-41(4)26-16-28-43(6)30-18-32-45(8)34-20-36-47(10)38-22-39-48(11)37-21-35-46(9)33-19-31-44(7)29-17-27-42(5)25-15-23-40(2)3/h1,23-24,27-28,31-32,35-36,39H,13-22,25-26,29-30,33-34,37-38H2,2-11H3/b41-24+,42-27+,43-28+,44-31+,45-32+,46-35+,47-36+,48-39+.
What are the key properties of (5E,9E,13E,17E,21E,25E,29E,33E)-6,10,14,18,22,26,30,34,38-nonamethylnonatriaconta-5,9,13,17,21,25,29,33,37-nonaen-1-yne?
(5E,9E,13E,17E,21E,25E,29E,33E)-6,10,14,18,22,26,30,34,38-nonamethylnonatriaconta-5,9,13,17,21,25,29,33,37-nonaen-1-yne has a molecular weight of 653.14 g/mol, XLogP of 16.18, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E,13E,17E,21E,25E,29E,33E)-6,10,14,18,22,26,30,34,38-nonamethylnonatriaconta-5,9,13,17,21,25,29,33,37-nonaen-1-yne is sourced from PubChem (CID 11479321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).