azane;(9Z,29Z)-19,19,20-trimethyloctatriaconta-9,29-diene-18,21-dione

C41H79NO2 — CID 174641729

IUPACazane;(9Z,29Z)-19,19,20-trimethyloctatriaconta-9,29-diene-18,21-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(C)C(C)(C)C(=O)CCCCCCC/C=C\CCCCCCCC.N
InChIInChI=1S/C41H76O2.H3N/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(42)38(3)41(4,5)40(43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,38H,6-19,24-37H2,1-5H3;1H3/b22-20-,23-21-;
InChIKeyWDDOGDNSIPQULB-LQDDAWAPSA-N
MW618.09 g/mol
LogP14.02
Rot. Bonds33

About azane;(9Z,29Z)-19,19,20-trimethyloctatriaconta-9,29-diene-18,21-dione

azane;(9Z,29Z)-19,19,20-trimethyloctatriaconta-9,29-diene-18,21-dione (PubChem CID 174641729) has the molecular formula C41H79NO2 and a molecular weight of 618.09 g/mol. Its IUPAC name is azane;(9Z,29Z)-19,19,20-trimethyloctatriaconta-9,29-diene-18,21-dione.

Molecular Properties

Compound Nameazane;(9Z,29Z)-19,19,20-trimethyloctatriaconta-9,29-diene-18,21-dione
PubChem CID174641729
Molecular FormulaC41H79NO2
Molecular Weight618.09 g/mol
Exact Mass617.61
IUPAC Nameazane;(9Z,29Z)-19,19,20-trimethyloctatriaconta-9,29-diene-18,21-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(C)C(C)(C)C(=O)CCCCCCC/C=C\CCCCCCCC.N
InChIInChI=1S/C41H76O2.H3N/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(42)38(3)41(4,5)40(43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,38H,6-19,24-37H2,1-5H3;1H3/b22-20-,23-21-;
InChIKeyWDDOGDNSIPQULB-LQDDAWAPSA-N
XLogP14.02
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.09
LogP ≤ 514.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze azane;(9Z,29Z)-19,19,20-trimethyloctatriaconta-9,29-diene-18,21-dione with MolForge

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Related Compounds

(9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione
CID 170434122
(9Z,29Z)-19-amino-19-hydroxy-20-propan-2-yloctatriaconta-9,29-diene-18,21-dione
CID 175186248
19-amino-19-methylheptatriaconta-9,28-diene-18,20-dione
CID 173351868
(Z)-3-oxo-2,2-di(propan-2-yl)docos-13-enal
CID 173379657
(6Z,9Z,29Z,32Z)-19-amino-19-methyl-20-propan-2-yloctatriaconta-6,9,29,32-tetraene-18,21-dione
CID 141369765
11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione
CID 173393318
7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione
CID 173284622
(9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione
CID 87720079
2-amino-2-methyl-3-oxoicos-11-enoic acid
CID 173291281
2-amino-1,1,1-trihydroxyicos-11-en-3-one
CID 173363644
(9Z,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione
CID 87602106
carbonic acid;(Z)-octadec-9-ene
CID 87599003

Frequently Asked Questions

What is the IUPAC name of azane;(9Z,29Z)-19,19,20-trimethyloctatriaconta-9,29-diene-18,21-dione?
The IUPAC name of azane;(9Z,29Z)-19,19,20-trimethyloctatriaconta-9,29-diene-18,21-dione (CID 174641729) is azane;(9Z,29Z)-19,19,20-trimethyloctatriaconta-9,29-diene-18,21-dione.
What is the SMILES notation for azane;(9Z,29Z)-19,19,20-trimethyloctatriaconta-9,29-diene-18,21-dione?
The canonical SMILES for azane;(9Z,29Z)-19,19,20-trimethyloctatriaconta-9,29-diene-18,21-dione is CCCCCCCC/C=C\CCCCCCCC(=O)C(C)C(C)(C)C(=O)CCCCCCC/C=C\CCCCCCCC.N.
What is the InChIKey of azane;(9Z,29Z)-19,19,20-trimethyloctatriaconta-9,29-diene-18,21-dione?
The InChIKey is WDDOGDNSIPQULB-LQDDAWAPSA-N. The full InChI is InChI=1S/C41H76O2.H3N/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(42)38(3)41(4,5)40(43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,38H,6-19,24-37H2,1-5H3;1H3/b22-20-,23-21-;.
What are the key properties of azane;(9Z,29Z)-19,19,20-trimethyloctatriaconta-9,29-diene-18,21-dione?
azane;(9Z,29Z)-19,19,20-trimethyloctatriaconta-9,29-diene-18,21-dione has a molecular weight of 618.09 g/mol, XLogP of 14.02, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(9Z,29Z)-19,19,20-trimethyloctatriaconta-9,29-diene-18,21-dione is sourced from PubChem (CID 174641729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).