4-methyl-4-(3-methyl-3-octadec-9-enoxypentoxy)-1-(4-methylpiperazin-1-yl)hexan-3-one

C36H70N2O3 — CID 123492496

IUPAC4-methyl-4-(3-methyl-3-octadec-9-enoxypentoxy)-1-(4-methylpiperazin-1-yl)hexan-3-one
SMILESCCCCCCCCC=CCCCCCCCCOC(C)(CC)CCOC(C)(CC)C(=O)CCN1CCN(C)CC1
InChIInChI=1S/C36H70N2O3/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-32-40-35(4,8-2)26-33-41-36(5,9-3)34(39)25-27-38-30-28-37(6)29-31-38/h16-17H,7-15,18-33H2,1-6H3
InChIKeySCQUUCIFVBQSED-UHFFFAOYSA-N
MW578.97 g/mol
LogP8.99
Rot. Bonds27

About 4-methyl-4-(3-methyl-3-octadec-9-enoxypentoxy)-1-(4-methylpiperazin-1-yl)hexan-3-one

4-methyl-4-(3-methyl-3-octadec-9-enoxypentoxy)-1-(4-methylpiperazin-1-yl)hexan-3-one (PubChem CID 123492496) has the molecular formula C36H70N2O3 and a molecular weight of 578.97 g/mol. Its IUPAC name is 4-methyl-4-(3-methyl-3-octadec-9-enoxypentoxy)-1-(4-methylpiperazin-1-yl)hexan-3-one.

Molecular Properties

Compound Name4-methyl-4-(3-methyl-3-octadec-9-enoxypentoxy)-1-(4-methylpiperazin-1-yl)hexan-3-one
PubChem CID123492496
Molecular FormulaC36H70N2O3
Molecular Weight578.97 g/mol
Exact Mass578.54
IUPAC Name4-methyl-4-(3-methyl-3-octadec-9-enoxypentoxy)-1-(4-methylpiperazin-1-yl)hexan-3-one
SMILESCCCCCCCCC=CCCCCCCCCOC(C)(CC)CCOC(C)(CC)C(=O)CCN1CCN(C)CC1
InChIInChI=1S/C36H70N2O3/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-32-40-35(4,8-2)26-33-41-36(5,9-3)34(39)25-27-38-30-28-37(6)29-31-38/h16-17H,7-15,18-33H2,1-6H3
InChIKeySCQUUCIFVBQSED-UHFFFAOYSA-N
XLogP8.99
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.97
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-[4-[6-[3-[4-(4-methoxy-4-methyl-3-oxohexyl)piperazin-1-yl]propanoyloxy]hexoxy]-4-methyl-3-oxohexyl]piperazin-1-yl]propanoate
CID 167059951
[(Z)-octadec-9-enyl] 2-(4-methylpiperazin-1-yl)acetate
CID 10076460
2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 163284814
4-[2-(4-methylpiperazin-1-yl)ethoxy]-2,3-bis(octadec-9-enoxy)butanamide
CID 67630187
1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate
CID 70252901
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 90259776
2-methyl-2-nonadecoxybutanoic acid
CID 88680932
2-hexoxy-2-methylbutanamide
CID 175435377
3-ethoxy-3-methyltridecan-4-one
CID 116746962
2-piperidin-1-ylethyl (Z)-octadec-9-enoate
CID 90811222
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl octadec-9-enoate
CID 76740441
[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (Z)-octadec-9-enoate
CID 172639517

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(3-methyl-3-octadec-9-enoxypentoxy)-1-(4-methylpiperazin-1-yl)hexan-3-one?
The IUPAC name of 4-methyl-4-(3-methyl-3-octadec-9-enoxypentoxy)-1-(4-methylpiperazin-1-yl)hexan-3-one (CID 123492496) is 4-methyl-4-(3-methyl-3-octadec-9-enoxypentoxy)-1-(4-methylpiperazin-1-yl)hexan-3-one.
What is the SMILES notation for 4-methyl-4-(3-methyl-3-octadec-9-enoxypentoxy)-1-(4-methylpiperazin-1-yl)hexan-3-one?
The canonical SMILES for 4-methyl-4-(3-methyl-3-octadec-9-enoxypentoxy)-1-(4-methylpiperazin-1-yl)hexan-3-one is CCCCCCCCC=CCCCCCCCCOC(C)(CC)CCOC(C)(CC)C(=O)CCN1CCN(C)CC1.
What is the InChIKey of 4-methyl-4-(3-methyl-3-octadec-9-enoxypentoxy)-1-(4-methylpiperazin-1-yl)hexan-3-one?
The InChIKey is SCQUUCIFVBQSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70N2O3/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-32-40-35(4,8-2)26-33-41-36(5,9-3)34(39)25-27-38-30-28-37(6)29-31-38/h16-17H,7-15,18-33H2,1-6H3.
What are the key properties of 4-methyl-4-(3-methyl-3-octadec-9-enoxypentoxy)-1-(4-methylpiperazin-1-yl)hexan-3-one?
4-methyl-4-(3-methyl-3-octadec-9-enoxypentoxy)-1-(4-methylpiperazin-1-yl)hexan-3-one has a molecular weight of 578.97 g/mol, XLogP of 8.99, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(3-methyl-3-octadec-9-enoxypentoxy)-1-(4-methylpiperazin-1-yl)hexan-3-one is sourced from PubChem (CID 123492496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).