[(6Z,9Z,28Z,31Z)-18,20-dioxoheptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate

C43H75NO4 — CID 168877181

IUPAC[(6Z,9Z,28Z,31Z)-18,20-dioxoheptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)C(OC(=O)CCCN(C)C)C(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C43H75NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40(45)43(48-42(47)38-35-39-44(3)4)41(46)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43H,5-12,17-18,23-39H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyKYCQGKZEGHPUQK-KWXKLSQISA-N
MW670.08 g/mol
LogP12.01
Rot. Bonds35

About [(6Z,9Z,28Z,31Z)-18,20-dioxoheptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate

[(6Z,9Z,28Z,31Z)-18,20-dioxoheptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate (PubChem CID 168877181) has the molecular formula C43H75NO4 and a molecular weight of 670.08 g/mol. Its IUPAC name is [(6Z,9Z,28Z,31Z)-18,20-dioxoheptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[(6Z,9Z,28Z,31Z)-18,20-dioxoheptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate
PubChem CID168877181
Molecular FormulaC43H75NO4
Molecular Weight670.08 g/mol
Exact Mass669.57
IUPAC Name[(6Z,9Z,28Z,31Z)-18,20-dioxoheptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)C(OC(=O)CCCN(C)C)C(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C43H75NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40(45)43(48-42(47)38-35-39-44(3)4)41(46)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43H,5-12,17-18,23-39H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyKYCQGKZEGHPUQK-KWXKLSQISA-N
XLogP12.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.08
LogP ≤ 512.01
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'}

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Frequently Asked Questions

What is the IUPAC name of [(6Z,9Z,28Z,31Z)-18,20-dioxoheptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate?
The IUPAC name of [(6Z,9Z,28Z,31Z)-18,20-dioxoheptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate (CID 168877181) is [(6Z,9Z,28Z,31Z)-18,20-dioxoheptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate.
What is the SMILES notation for [(6Z,9Z,28Z,31Z)-18,20-dioxoheptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate?
The canonical SMILES for [(6Z,9Z,28Z,31Z)-18,20-dioxoheptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)C(OC(=O)CCCN(C)C)C(=O)CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of [(6Z,9Z,28Z,31Z)-18,20-dioxoheptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate?
The InChIKey is KYCQGKZEGHPUQK-KWXKLSQISA-N. The full InChI is InChI=1S/C43H75NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40(45)43(48-42(47)38-35-39-44(3)4)41(46)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43H,5-12,17-18,23-39H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of [(6Z,9Z,28Z,31Z)-18,20-dioxoheptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate?
[(6Z,9Z,28Z,31Z)-18,20-dioxoheptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate has a molecular weight of 670.08 g/mol, XLogP of 12.01, 35 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z,9Z,28Z,31Z)-18,20-dioxoheptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 168877181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).