ethyl 9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadecanoate;ethyl (Z)-9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadec-2-enoate

C72H140F2N4O8 — CID 175930978

IUPACethyl 9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadecanoate;ethyl (Z)-9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadec-2-enoate
SMILESCCCCCCCCCCON(C(=O)CCCN(C)C)C(CCCCC/C=C(\F)C(=O)OCC)CCCCCCCCC.CCCCCCCCCCON(C(=O)CCCN(C)C)C(CCCCCCCCC)CCCCCCC(F)C(=O)OCC
InChIInChI=1S/C36H71FN2O4.C36H69FN2O4/c2*1-6-9-11-13-15-17-21-25-32-43-39(35(40)30-26-31-38(4)5)33(27-22-18-16-14-12-10-7-2)28-23-19-20-24-29-34(37)36(41)42-8-3/h33-34H,6-32H2,1-5H3;29,33H,6-28,30-32H2,1-5H3/b;34-29-
InChIKeyJPSINYOWHUTEOQ-PIYSVNSESA-N
MW1227.93 g/mol
LogP20.09
Rot. Bonds63

About ethyl 9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadecanoate;ethyl (Z)-9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadec-2-enoate

ethyl 9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadecanoate;ethyl (Z)-9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadec-2-enoate (PubChem CID 175930978) has the molecular formula C72H140F2N4O8 and a molecular weight of 1227.93 g/mol. Its IUPAC name is ethyl 9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadecanoate;ethyl (Z)-9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadec-2-enoate.

Molecular Properties

Compound Nameethyl 9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadecanoate;ethyl (Z)-9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadec-2-enoate
PubChem CID175930978
Molecular FormulaC72H140F2N4O8
Molecular Weight1227.93 g/mol
Exact Mass1227.06
IUPAC Nameethyl 9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadecanoate;ethyl (Z)-9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadec-2-enoate
SMILESCCCCCCCCCCON(C(=O)CCCN(C)C)C(CCCCC/C=C(\F)C(=O)OCC)CCCCCCCCC.CCCCCCCCCCON(C(=O)CCCN(C)C)C(CCCCCCCCC)CCCCCCC(F)C(=O)OCC
InChIInChI=1S/C36H71FN2O4.C36H69FN2O4/c2*1-6-9-11-13-15-17-21-25-32-43-39(35(40)30-26-31-38(4)5)33(27-22-18-16-14-12-10-7-2)28-23-19-20-24-29-34(37)36(41)42-8-3/h33-34H,6-32H2,1-5H3;29,33H,6-28,30-32H2,1-5H3/b;34-29-
InChIKeyJPSINYOWHUTEOQ-PIYSVNSESA-N
XLogP20.09
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds63
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001227.93
LogP ≤ 520.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadecanoate;ethyl (Z)-9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadec-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-dec-3-enoxy]-4-(dimethylamino)-N-octadecan-8-ylbutanamide
CID 170086510
ethyl (Z)-2-fluorohexadec-2-enoate
CID 89415305
ethyl (Z)-2-fluorooct-2-enoate
CID 10867106
3-hexylnonyl 8-[[(Z)-dec-3-enoxy]-[5-(dimethylamino)pentanoyl]amino]octadecanoate
CID 169107812
ethyl (2R)-2-fluoroheptanoate
CID 102068873
4-(dimethylamino)butyl (Z)-15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enoate
CID 88890394
9-[4-(dimethylamino)butoxy-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 134498199
2-fluorododecanoyl 2-fluorododecaneperoxoate
CID 175410514
[5-[3-[4-(dimethylamino)butanoylamino]propylamino]-5-oxopentyl] 2-hexyldecanoate
CID 170643425
6-[6-[(E)-2-hexyldec-2-enoyl]oxyhexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 167495666
N-[3-(dimethylamino)propyl]-N-[(6Z,9Z,31Z)-heptatriaconta-6,9,31-trien-19-yl]nonanamide
CID 146552015
1-O-dodecyl 3-O-[(9Z,12Z)-octadeca-9,12-dienyl] 2-[3-(dimethylamino)propyl]propanedioate
CID 134388273

Frequently Asked Questions

What is the IUPAC name of ethyl 9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadecanoate;ethyl (Z)-9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadec-2-enoate?
The IUPAC name of ethyl 9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadecanoate;ethyl (Z)-9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadec-2-enoate (CID 175930978) is ethyl 9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadecanoate;ethyl (Z)-9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadec-2-enoate.
What is the SMILES notation for ethyl 9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadecanoate;ethyl (Z)-9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadec-2-enoate?
The canonical SMILES for ethyl 9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadecanoate;ethyl (Z)-9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadec-2-enoate is CCCCCCCCCCON(C(=O)CCCN(C)C)C(CCCCC/C=C(\F)C(=O)OCC)CCCCCCCCC.CCCCCCCCCCON(C(=O)CCCN(C)C)C(CCCCCCCCC)CCCCCCC(F)C(=O)OCC.
What is the InChIKey of ethyl 9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadecanoate;ethyl (Z)-9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadec-2-enoate?
The InChIKey is JPSINYOWHUTEOQ-PIYSVNSESA-N. The full InChI is InChI=1S/C36H71FN2O4.C36H69FN2O4/c2*1-6-9-11-13-15-17-21-25-32-43-39(35(40)30-26-31-38(4)5)33(27-22-18-16-14-12-10-7-2)28-23-19-20-24-29-34(37)36(41)42-8-3/h33-34H,6-32H2,1-5H3;29,33H,6-28,30-32H2,1-5H3/b;34-29-.
What are the key properties of ethyl 9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadecanoate;ethyl (Z)-9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadec-2-enoate?
ethyl 9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadecanoate;ethyl (Z)-9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadec-2-enoate has a molecular weight of 1227.93 g/mol, XLogP of 20.09, 63 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadecanoate;ethyl (Z)-9-[decoxy-[4-(dimethylamino)butanoyl]amino]-2-fluorooctadec-2-enoate is sourced from PubChem (CID 175930978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).