(9Z,28Z)-19-(ethylaminomethyl)heptatriaconta-9,28-diene-18,20-dione

C40H75NO2 — CID 175606175

IUPAC(9Z,28Z)-19-(ethylaminomethyl)heptatriaconta-9,28-diene-18,20-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CNCC)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C40H75NO2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(42)38(37-41-6-3)40(43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,38,41H,4-18,23-37H2,1-3H3/b21-19-,22-20-
InChIKeyMPIIUNRTDLKCPH-WRBBJXAJSA-N
MW602.05 g/mol
LogP12.43
Rot. Bonds35

About (9Z,28Z)-19-(ethylaminomethyl)heptatriaconta-9,28-diene-18,20-dione

(9Z,28Z)-19-(ethylaminomethyl)heptatriaconta-9,28-diene-18,20-dione (PubChem CID 175606175) has the molecular formula C40H75NO2 and a molecular weight of 602.05 g/mol. Its IUPAC name is (9Z,28Z)-19-(ethylaminomethyl)heptatriaconta-9,28-diene-18,20-dione.

Molecular Properties

Compound Name(9Z,28Z)-19-(ethylaminomethyl)heptatriaconta-9,28-diene-18,20-dione
PubChem CID175606175
Molecular FormulaC40H75NO2
Molecular Weight602.05 g/mol
Exact Mass601.58
IUPAC Name(9Z,28Z)-19-(ethylaminomethyl)heptatriaconta-9,28-diene-18,20-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CNCC)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C40H75NO2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(42)38(37-41-6-3)40(43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,38,41H,4-18,23-37H2,1-3H3/b21-19-,22-20-
InChIKeyMPIIUNRTDLKCPH-WRBBJXAJSA-N
XLogP12.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.05
LogP ≤ 512.43
H-Bond Donors ≤ 51
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,28Z)-19-(ethylaminomethyl)heptatriaconta-9,28-diene-18,20-dione with MolForge

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Related Compounds

17-(ethylaminomethyl)tritriacontane-16,18-dione;methyl hydrogen sulfate
CID 175095177
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
(9Z,30Z)-19-tridecylnonatriaconta-9,30-diene-18,20,22-trione
CID 170167805
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid
CID 174849935
2-[(Z)-octadec-9-enoyl]decanedioic acid
CID 174792451
(9Z,28Z)-19-[[amino(hydroxy)amino]methyl]heptatriaconta-9,28-diene-18,20-dione
CID 161286409
(9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione
CID 87720079
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509

Frequently Asked Questions

What is the IUPAC name of (9Z,28Z)-19-(ethylaminomethyl)heptatriaconta-9,28-diene-18,20-dione?
The IUPAC name of (9Z,28Z)-19-(ethylaminomethyl)heptatriaconta-9,28-diene-18,20-dione (CID 175606175) is (9Z,28Z)-19-(ethylaminomethyl)heptatriaconta-9,28-diene-18,20-dione.
What is the SMILES notation for (9Z,28Z)-19-(ethylaminomethyl)heptatriaconta-9,28-diene-18,20-dione?
The canonical SMILES for (9Z,28Z)-19-(ethylaminomethyl)heptatriaconta-9,28-diene-18,20-dione is CCCCCCCC/C=C\CCCCCCCC(=O)C(CNCC)C(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (9Z,28Z)-19-(ethylaminomethyl)heptatriaconta-9,28-diene-18,20-dione?
The InChIKey is MPIIUNRTDLKCPH-WRBBJXAJSA-N. The full InChI is InChI=1S/C40H75NO2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(42)38(37-41-6-3)40(43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,38,41H,4-18,23-37H2,1-3H3/b21-19-,22-20-.
What are the key properties of (9Z,28Z)-19-(ethylaminomethyl)heptatriaconta-9,28-diene-18,20-dione?
(9Z,28Z)-19-(ethylaminomethyl)heptatriaconta-9,28-diene-18,20-dione has a molecular weight of 602.05 g/mol, XLogP of 12.43, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,28Z)-19-(ethylaminomethyl)heptatriaconta-9,28-diene-18,20-dione is sourced from PubChem (CID 175606175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).