[3-(dimethylamino)-1-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

C41H77NO4 — CID 87827603

IUPAC[3-(dimethylamino)-1-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCN(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C41H77NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(43)45-41(37-38-42(3)4)46-40(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41H,5-18,23-38H2,1-4H3/b21-19-,22-20-
InChIKeyMSLVJKXUUHJYHO-WRBBJXAJSA-N
MW648.07 g/mol
LogP12.43
Rot. Bonds35

About [3-(dimethylamino)-1-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

[3-(dimethylamino)-1-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 87827603) has the molecular formula C41H77NO4 and a molecular weight of 648.07 g/mol. Its IUPAC name is [3-(dimethylamino)-1-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[3-(dimethylamino)-1-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
PubChem CID87827603
Molecular FormulaC41H77NO4
Molecular Weight648.07 g/mol
Exact Mass647.59
IUPAC Name[3-(dimethylamino)-1-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCN(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C41H77NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(43)45-41(37-38-42(3)4)46-40(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41H,5-18,23-38H2,1-4H3/b21-19-,22-20-
InChIKeyMSLVJKXUUHJYHO-WRBBJXAJSA-N
XLogP12.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.07
LogP ≤ 512.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-1-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [3-(dimethylamino)-1-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (CID 87827603) is [3-(dimethylamino)-1-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [3-(dimethylamino)-1-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [3-(dimethylamino)-1-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCN(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [3-(dimethylamino)-1-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The InChIKey is MSLVJKXUUHJYHO-WRBBJXAJSA-N. The full InChI is InChI=1S/C41H77NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(43)45-41(37-38-42(3)4)46-40(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41H,5-18,23-38H2,1-4H3/b21-19-,22-20-.
What are the key properties of [3-(dimethylamino)-1-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
[3-(dimethylamino)-1-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 648.07 g/mol, XLogP of 12.43, 35 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-1-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 87827603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).