(9Z,30Z)-19-tridecylnonatriaconta-9,30-diene-18,20,22-trione

C52H96O3 — CID 170167805

IUPAC(9Z,30Z)-19-tridecylnonatriaconta-9,30-diene-18,20,22-trione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CC(=O)C(CCCCCCCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C52H96O3/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-49(53)48-52(55)50(46-43-40-37-34-30-21-18-15-12-9-6-3)51(54)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h24-27,50H,4-23,28-48H2,1-3H3/b26-24-,27-25-
InChIKeyDNURWLASISUVGP-DSOYXUETSA-N
MW769.34 g/mol
LogP17.48
Rot. Bonds46

About (9Z,30Z)-19-tridecylnonatriaconta-9,30-diene-18,20,22-trione

(9Z,30Z)-19-tridecylnonatriaconta-9,30-diene-18,20,22-trione (PubChem CID 170167805) has the molecular formula C52H96O3 and a molecular weight of 769.34 g/mol. Its IUPAC name is (9Z,30Z)-19-tridecylnonatriaconta-9,30-diene-18,20,22-trione.

Molecular Properties

Compound Name(9Z,30Z)-19-tridecylnonatriaconta-9,30-diene-18,20,22-trione
PubChem CID170167805
Molecular FormulaC52H96O3
Molecular Weight769.34 g/mol
Exact Mass768.74
IUPAC Name(9Z,30Z)-19-tridecylnonatriaconta-9,30-diene-18,20,22-trione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CC(=O)C(CCCCCCCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C52H96O3/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-49(53)48-52(55)50(46-43-40-37-34-30-21-18-15-12-9-6-3)51(54)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h24-27,50H,4-23,28-48H2,1-3H3/b26-24-,27-25-
InChIKeyDNURWLASISUVGP-DSOYXUETSA-N
XLogP17.48
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds46
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.34
LogP ≤ 517.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9Z,30Z)-19-tridecylnonatriaconta-9,30-diene-18,20,22-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid
CID 174849935
2-[(Z)-octadec-9-enoyl]decanedioic acid
CID 174792451
13-pentadecylheptacosane-12,14-dione
CID 141100144
ethyl 2-hexyl-3,5-dioxododecanoate
CID 71425449
(E)-triacont-15-ene-8,23-dione
CID 11849500
17-butyltritriacontane-16,18-dione
CID 173360243
trimethyl-[(Z)-3-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enyl]azanium chloride
CID 141252038
(9Z,28Z)-19-(ethylaminomethyl)heptatriaconta-9,28-diene-18,20-dione
CID 175606175
2-[(Z)-hexadec-7-enyl]propanedioic acid
CID 87263289
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234

Frequently Asked Questions

What is the IUPAC name of (9Z,30Z)-19-tridecylnonatriaconta-9,30-diene-18,20,22-trione?
The IUPAC name of (9Z,30Z)-19-tridecylnonatriaconta-9,30-diene-18,20,22-trione (CID 170167805) is (9Z,30Z)-19-tridecylnonatriaconta-9,30-diene-18,20,22-trione.
What is the SMILES notation for (9Z,30Z)-19-tridecylnonatriaconta-9,30-diene-18,20,22-trione?
The canonical SMILES for (9Z,30Z)-19-tridecylnonatriaconta-9,30-diene-18,20,22-trione is CCCCCCCC/C=C\CCCCCCCC(=O)CC(=O)C(CCCCCCCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (9Z,30Z)-19-tridecylnonatriaconta-9,30-diene-18,20,22-trione?
The InChIKey is DNURWLASISUVGP-DSOYXUETSA-N. The full InChI is InChI=1S/C52H96O3/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-49(53)48-52(55)50(46-43-40-37-34-30-21-18-15-12-9-6-3)51(54)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h24-27,50H,4-23,28-48H2,1-3H3/b26-24-,27-25-.
What are the key properties of (9Z,30Z)-19-tridecylnonatriaconta-9,30-diene-18,20,22-trione?
(9Z,30Z)-19-tridecylnonatriaconta-9,30-diene-18,20,22-trione has a molecular weight of 769.34 g/mol, XLogP of 17.48, 46 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,30Z)-19-tridecylnonatriaconta-9,30-diene-18,20,22-trione is sourced from PubChem (CID 170167805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).