(17E,19E,21E,23E,27E,31E,33E,35E,37E)-dotetraconta-17,19,21,23,27,31,33,35,37-nonaene-4,9-dione

C42H64O2 — CID 146373935

IUPAC(17E,19E,21E,23E,27E,31E,33E,35E,37E)-dotetraconta-17,19,21,23,27,31,33,35,37-nonaene-4,9-dione
SMILESCCCC/C=C/C=C/C=C/C=C/CC/C=C/CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)CCCCC(=O)CCC
InChIInChI=1S/C42H64O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-38-42(44)40-36-35-39-41(43)37-4-2/h7-14,17-18,21-28H,3-6,15-16,19-20,29-40H2,1-2H3/b8-7+,10-9+,12-11+,14-13+,18-17+,22-21+,24-23+,26-25+,28-27+
InChIKeyJSPKTAVQFSTYRW-XJDMNOFNSA-N
MW600.97 g/mol
LogP12.97
Rot. Bonds30

About (17E,19E,21E,23E,27E,31E,33E,35E,37E)-dotetraconta-17,19,21,23,27,31,33,35,37-nonaene-4,9-dione

(17E,19E,21E,23E,27E,31E,33E,35E,37E)-dotetraconta-17,19,21,23,27,31,33,35,37-nonaene-4,9-dione (PubChem CID 146373935) has the molecular formula C42H64O2 and a molecular weight of 600.97 g/mol. Its IUPAC name is (17E,19E,21E,23E,27E,31E,33E,35E,37E)-dotetraconta-17,19,21,23,27,31,33,35,37-nonaene-4,9-dione.

Molecular Properties

Compound Name(17E,19E,21E,23E,27E,31E,33E,35E,37E)-dotetraconta-17,19,21,23,27,31,33,35,37-nonaene-4,9-dione
PubChem CID146373935
Molecular FormulaC42H64O2
Molecular Weight600.97 g/mol
Exact Mass600.49
IUPAC Name(17E,19E,21E,23E,27E,31E,33E,35E,37E)-dotetraconta-17,19,21,23,27,31,33,35,37-nonaene-4,9-dione
SMILESCCCC/C=C/C=C/C=C/C=C/CC/C=C/CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)CCCCC(=O)CCC
InChIInChI=1S/C42H64O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-38-42(44)40-36-35-39-41(43)37-4-2/h7-14,17-18,21-28H,3-6,15-16,19-20,29-40H2,1-2H3/b8-7+,10-9+,12-11+,14-13+,18-17+,22-21+,24-23+,26-25+,28-27+
InChIKeyJSPKTAVQFSTYRW-XJDMNOFNSA-N
XLogP12.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.97
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (17E,19E,21E,23E,27E,31E,33E,35E,37E)-dotetraconta-17,19,21,23,27,31,33,35,37-nonaene-4,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17E,19E,21E,23E,27E,31E,33E,35E,37E)-dotetraconta-17,19,21,23,27,31,33,35,37-nonaene-4,9-dione?
The IUPAC name of (17E,19E,21E,23E,27E,31E,33E,35E,37E)-dotetraconta-17,19,21,23,27,31,33,35,37-nonaene-4,9-dione (CID 146373935) is (17E,19E,21E,23E,27E,31E,33E,35E,37E)-dotetraconta-17,19,21,23,27,31,33,35,37-nonaene-4,9-dione.
What is the SMILES notation for (17E,19E,21E,23E,27E,31E,33E,35E,37E)-dotetraconta-17,19,21,23,27,31,33,35,37-nonaene-4,9-dione?
The canonical SMILES for (17E,19E,21E,23E,27E,31E,33E,35E,37E)-dotetraconta-17,19,21,23,27,31,33,35,37-nonaene-4,9-dione is CCCC/C=C/C=C/C=C/C=C/CC/C=C/CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)CCCCC(=O)CCC.
What is the InChIKey of (17E,19E,21E,23E,27E,31E,33E,35E,37E)-dotetraconta-17,19,21,23,27,31,33,35,37-nonaene-4,9-dione?
The InChIKey is JSPKTAVQFSTYRW-XJDMNOFNSA-N. The full InChI is InChI=1S/C42H64O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-38-42(44)40-36-35-39-41(43)37-4-2/h7-14,17-18,21-28H,3-6,15-16,19-20,29-40H2,1-2H3/b8-7+,10-9+,12-11+,14-13+,18-17+,22-21+,24-23+,26-25+,28-27+.
What are the key properties of (17E,19E,21E,23E,27E,31E,33E,35E,37E)-dotetraconta-17,19,21,23,27,31,33,35,37-nonaene-4,9-dione?
(17E,19E,21E,23E,27E,31E,33E,35E,37E)-dotetraconta-17,19,21,23,27,31,33,35,37-nonaene-4,9-dione has a molecular weight of 600.97 g/mol, XLogP of 12.97, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (17E,19E,21E,23E,27E,31E,33E,35E,37E)-dotetraconta-17,19,21,23,27,31,33,35,37-nonaene-4,9-dione is sourced from PubChem (CID 146373935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).