[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl] 4-(dimethylamino)butanoate

C43H83NO2 — CID 56652030

IUPAC[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl] 4-(dimethylamino)butanoate
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C43H83NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(46-43(45)40-37-41-44(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,42H,5-18,23-41H2,1-4H3/b21-19-,22-20-
InChIKeyQVRREMYNAVDIGF-WRBBJXAJSA-N
MW646.14 g/mol
LogP14.10
Rot. Bonds37

About [(9Z,28Z)-heptatriaconta-9,28-dien-19-yl] 4-(dimethylamino)butanoate

[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl] 4-(dimethylamino)butanoate (PubChem CID 56652030) has the molecular formula C43H83NO2 and a molecular weight of 646.14 g/mol. Its IUPAC name is [(9Z,28Z)-heptatriaconta-9,28-dien-19-yl] 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl] 4-(dimethylamino)butanoate
PubChem CID56652030
Molecular FormulaC43H83NO2
Molecular Weight646.14 g/mol
Exact Mass645.64
IUPAC Name[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl] 4-(dimethylamino)butanoate
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C43H83NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(46-43(45)40-37-41-44(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,42H,5-18,23-41H2,1-4H3/b21-19-,22-20-
InChIKeyQVRREMYNAVDIGF-WRBBJXAJSA-N
XLogP14.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.14
LogP ≤ 514.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(9Z,28Z)-heptatriaconta-9,28-dien-19-yl] 4-(dimethylamino)butanoate?
The IUPAC name of [(9Z,28Z)-heptatriaconta-9,28-dien-19-yl] 4-(dimethylamino)butanoate (CID 56652030) is [(9Z,28Z)-heptatriaconta-9,28-dien-19-yl] 4-(dimethylamino)butanoate.
What is the SMILES notation for [(9Z,28Z)-heptatriaconta-9,28-dien-19-yl] 4-(dimethylamino)butanoate?
The canonical SMILES for [(9Z,28Z)-heptatriaconta-9,28-dien-19-yl] 4-(dimethylamino)butanoate is CCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of [(9Z,28Z)-heptatriaconta-9,28-dien-19-yl] 4-(dimethylamino)butanoate?
The InChIKey is QVRREMYNAVDIGF-WRBBJXAJSA-N. The full InChI is InChI=1S/C43H83NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(46-43(45)40-37-41-44(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,42H,5-18,23-41H2,1-4H3/b21-19-,22-20-.
What are the key properties of [(9Z,28Z)-heptatriaconta-9,28-dien-19-yl] 4-(dimethylamino)butanoate?
[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl] 4-(dimethylamino)butanoate has a molecular weight of 646.14 g/mol, XLogP of 14.10, 37 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,28Z)-heptatriaconta-9,28-dien-19-yl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 56652030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).