(6Z,9Z,28Z,31Z)-19-[1-(1,3-dioxolan-4-yl)ethyl-methylamino]heptatriaconta-6,9,28,31-tetraene-18,20-dione

C43H75NO4 — CID 153487289

IUPAC(6Z,9Z,28Z,31Z)-19-[1-(1,3-dioxolan-4-yl)ethyl-methylamino]heptatriaconta-6,9,28,31-tetraene-18,20-dione
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)C(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)N(C)C(C)C1COCO1
InChIInChI=1S/C43H75NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(45)43(44(4)39(3)42-37-47-38-48-42)41(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,39,42-43H,5-12,17-18,23-38H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyVSRAUVQKRPAAEX-KWXKLSQISA-N
MW670.08 g/mol
LogP11.81
Rot. Bonds33

About (6Z,9Z,28Z,31Z)-19-[1-(1,3-dioxolan-4-yl)ethyl-methylamino]heptatriaconta-6,9,28,31-tetraene-18,20-dione

(6Z,9Z,28Z,31Z)-19-[1-(1,3-dioxolan-4-yl)ethyl-methylamino]heptatriaconta-6,9,28,31-tetraene-18,20-dione (PubChem CID 153487289) has the molecular formula C43H75NO4 and a molecular weight of 670.08 g/mol. Its IUPAC name is (6Z,9Z,28Z,31Z)-19-[1-(1,3-dioxolan-4-yl)ethyl-methylamino]heptatriaconta-6,9,28,31-tetraene-18,20-dione.

Molecular Properties

Compound Name(6Z,9Z,28Z,31Z)-19-[1-(1,3-dioxolan-4-yl)ethyl-methylamino]heptatriaconta-6,9,28,31-tetraene-18,20-dione
PubChem CID153487289
Molecular FormulaC43H75NO4
Molecular Weight670.08 g/mol
Exact Mass669.57
IUPAC Name(6Z,9Z,28Z,31Z)-19-[1-(1,3-dioxolan-4-yl)ethyl-methylamino]heptatriaconta-6,9,28,31-tetraene-18,20-dione
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)C(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)N(C)C(C)C1COCO1
InChIInChI=1S/C43H75NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(45)43(44(4)39(3)42-37-47-38-48-42)41(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,39,42-43H,5-12,17-18,23-38H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyVSRAUVQKRPAAEX-KWXKLSQISA-N
XLogP11.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.08
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (6Z,9Z,28Z,31Z)-19-[1-(1,3-dioxolan-4-yl)ethyl-methylamino]heptatriaconta-6,9,28,31-tetraene-18,20-dione with MolForge

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Related Compounds

(9Z,28Z)-19-[methyl(propan-2-yl)amino]heptatriaconta-9,28-diene-18,20-dione
CID 141268780
1-hydroxy-1-(oxiran-2-yl)heptadec-10-en-2-one
CID 91475536
(Z,2S)-2-(dimethylamino)-3-oxoicos-11-enoic acid
CID 87401017
19,20,21-trihydroxynonatriaconta-6,9,30,33-tetraene-18,22-dione
CID 173372072
1,3-dioxolan-4-ylmethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 66739132
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
hexacosa-17,20-dien-9-one
CID 163047379
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
(9Z,12Z,15Z)-3-methylhenicosa-9,12,15-trien-4-one
CID 155312053
N,N-dimethylmethanamine;(9Z,19R,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione
CID 138683043
[(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155456376
(12Z,15Z)-henicosa-12,15-dien-4-one
CID 10946721

Frequently Asked Questions

What is the IUPAC name of (6Z,9Z,28Z,31Z)-19-[1-(1,3-dioxolan-4-yl)ethyl-methylamino]heptatriaconta-6,9,28,31-tetraene-18,20-dione?
The IUPAC name of (6Z,9Z,28Z,31Z)-19-[1-(1,3-dioxolan-4-yl)ethyl-methylamino]heptatriaconta-6,9,28,31-tetraene-18,20-dione (CID 153487289) is (6Z,9Z,28Z,31Z)-19-[1-(1,3-dioxolan-4-yl)ethyl-methylamino]heptatriaconta-6,9,28,31-tetraene-18,20-dione.
What is the SMILES notation for (6Z,9Z,28Z,31Z)-19-[1-(1,3-dioxolan-4-yl)ethyl-methylamino]heptatriaconta-6,9,28,31-tetraene-18,20-dione?
The canonical SMILES for (6Z,9Z,28Z,31Z)-19-[1-(1,3-dioxolan-4-yl)ethyl-methylamino]heptatriaconta-6,9,28,31-tetraene-18,20-dione is CCCCC/C=C\C/C=C\CCCCCCCC(=O)C(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)N(C)C(C)C1COCO1.
What is the InChIKey of (6Z,9Z,28Z,31Z)-19-[1-(1,3-dioxolan-4-yl)ethyl-methylamino]heptatriaconta-6,9,28,31-tetraene-18,20-dione?
The InChIKey is VSRAUVQKRPAAEX-KWXKLSQISA-N. The full InChI is InChI=1S/C43H75NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(45)43(44(4)39(3)42-37-47-38-48-42)41(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,39,42-43H,5-12,17-18,23-38H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of (6Z,9Z,28Z,31Z)-19-[1-(1,3-dioxolan-4-yl)ethyl-methylamino]heptatriaconta-6,9,28,31-tetraene-18,20-dione?
(6Z,9Z,28Z,31Z)-19-[1-(1,3-dioxolan-4-yl)ethyl-methylamino]heptatriaconta-6,9,28,31-tetraene-18,20-dione has a molecular weight of 670.08 g/mol, XLogP of 11.81, 33 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z,28Z,31Z)-19-[1-(1,3-dioxolan-4-yl)ethyl-methylamino]heptatriaconta-6,9,28,31-tetraene-18,20-dione is sourced from PubChem (CID 153487289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).