cyclodocosane-1,12-dione;cyclooctene;hexadeca-1,15-diene-3,14-dione

C46H80O4 — CID 157165118

IUPACcyclodocosane-1,12-dione;cyclooctene;hexadeca-1,15-diene-3,14-dione
SMILESC1=CCCCCCC1.C=CC(=O)CCCCCCCCCCC(=O)C=C.O=C1CCCCCCCCCCC(=O)CCCCCCCCCC1
InChIInChI=1S/C22H40O2.C16H26O2.C8H14/c23-21-17-13-9-5-1-2-6-10-14-18-22(24)20-16-12-8-4-3-7-11-15-19-21;1-3-15(17)13-11-9-7-5-6-8-10-12-14-16(18)4-2;1-2-4-6-8-7-5-3-1/h1-20H2;3-4H,1-2,5-14H2;1-2H,3-8H2
InChIKeyAMUXQKUPKIHJQT-UHFFFAOYSA-N
MW697.14 g/mol
LogP14.23
Rot. Bonds13

About cyclodocosane-1,12-dione;cyclooctene;hexadeca-1,15-diene-3,14-dione

cyclodocosane-1,12-dione;cyclooctene;hexadeca-1,15-diene-3,14-dione (PubChem CID 157165118) has the molecular formula C46H80O4 and a molecular weight of 697.14 g/mol. Its IUPAC name is cyclodocosane-1,12-dione;cyclooctene;hexadeca-1,15-diene-3,14-dione.

Molecular Properties

Compound Namecyclodocosane-1,12-dione;cyclooctene;hexadeca-1,15-diene-3,14-dione
PubChem CID157165118
Molecular FormulaC46H80O4
Molecular Weight697.14 g/mol
Exact Mass696.61
IUPAC Namecyclodocosane-1,12-dione;cyclooctene;hexadeca-1,15-diene-3,14-dione
SMILESC1=CCCCCCC1.C=CC(=O)CCCCCCCCCCC(=O)C=C.O=C1CCCCCCCCCCC(=O)CCCCCCCCCC1
InChIInChI=1S/C22H40O2.C16H26O2.C8H14/c23-21-17-13-9-5-1-2-6-10-14-18-22(24)20-16-12-8-4-3-7-11-15-19-21;1-3-15(17)13-11-9-7-5-6-8-10-12-14-16(18)4-2;1-2-4-6-8-7-5-3-1/h1-20H2;3-4H,1-2,5-14H2;1-2H,3-8H2
InChIKeyAMUXQKUPKIHJQT-UHFFFAOYSA-N
XLogP14.23
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.14
LogP ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclodocosane-1,12-dione;cyclooctene;hexadeca-1,15-diene-3,14-dione?
The IUPAC name of cyclodocosane-1,12-dione;cyclooctene;hexadeca-1,15-diene-3,14-dione (CID 157165118) is cyclodocosane-1,12-dione;cyclooctene;hexadeca-1,15-diene-3,14-dione.
What is the SMILES notation for cyclodocosane-1,12-dione;cyclooctene;hexadeca-1,15-diene-3,14-dione?
The canonical SMILES for cyclodocosane-1,12-dione;cyclooctene;hexadeca-1,15-diene-3,14-dione is C1=CCCCCCC1.C=CC(=O)CCCCCCCCCCC(=O)C=C.O=C1CCCCCCCCCCC(=O)CCCCCCCCCC1.
What is the InChIKey of cyclodocosane-1,12-dione;cyclooctene;hexadeca-1,15-diene-3,14-dione?
The InChIKey is AMUXQKUPKIHJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O2.C16H26O2.C8H14/c23-21-17-13-9-5-1-2-6-10-14-18-22(24)20-16-12-8-4-3-7-11-15-19-21;1-3-15(17)13-11-9-7-5-6-8-10-12-14-16(18)4-2;1-2-4-6-8-7-5-3-1/h1-20H2;3-4H,1-2,5-14H2;1-2H,3-8H2.
What are the key properties of cyclodocosane-1,12-dione;cyclooctene;hexadeca-1,15-diene-3,14-dione?
cyclodocosane-1,12-dione;cyclooctene;hexadeca-1,15-diene-3,14-dione has a molecular weight of 697.14 g/mol, XLogP of 14.23, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclodocosane-1,12-dione;cyclooctene;hexadeca-1,15-diene-3,14-dione is sourced from PubChem (CID 157165118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).