formic acid;6-(2-methoxyethyl)undecane;10-(3-morpholin-4-ylpropyl)nonadecanal;3-pentyloctyl formate

C55H111NO7 — CID 144641478

IUPACformic acid;6-(2-methoxyethyl)undecane;10-(3-morpholin-4-ylpropyl)nonadecanal;3-pentyloctyl formate
SMILESCCCCCC(CCCCC)CCOC.CCCCCC(CCCCC)CCOC=O.CCCCCCCCCC(CCCCCCCCC=O)CCCN1CCOCC1.O=CO
InChIInChI=1S/C26H51NO2.C14H28O2.C14H30O.CH2O2/c1-2-3-4-5-7-10-13-17-26(18-14-11-8-6-9-12-15-23-28)19-16-20-27-21-24-29-25-22-27;1-3-5-7-9-14(10-8-6-4-2)11-12-16-13-15;1-4-6-8-10-14(12-13-15-3)11-9-7-5-2;2-1-3/h23,26H,2-22,24-25H2,1H3;13-14H,3-12H2,1-2H3;14H,4-13H2,1-3H3;1H,(H,2,3)
InChIKeyVRUJZRAOCPKLPJ-UHFFFAOYSA-N
MW898.49 g/mol
LogP16.00
Rot. Bonds44

About formic acid;6-(2-methoxyethyl)undecane;10-(3-morpholin-4-ylpropyl)nonadecanal;3-pentyloctyl formate

formic acid;6-(2-methoxyethyl)undecane;10-(3-morpholin-4-ylpropyl)nonadecanal;3-pentyloctyl formate (PubChem CID 144641478) has the molecular formula C55H111NO7 and a molecular weight of 898.49 g/mol. Its IUPAC name is formic acid;6-(2-methoxyethyl)undecane;10-(3-morpholin-4-ylpropyl)nonadecanal;3-pentyloctyl formate.

Molecular Properties

Compound Nameformic acid;6-(2-methoxyethyl)undecane;10-(3-morpholin-4-ylpropyl)nonadecanal;3-pentyloctyl formate
PubChem CID144641478
Molecular FormulaC55H111NO7
Molecular Weight898.49 g/mol
Exact Mass897.84
IUPAC Nameformic acid;6-(2-methoxyethyl)undecane;10-(3-morpholin-4-ylpropyl)nonadecanal;3-pentyloctyl formate
SMILESCCCCCC(CCCCC)CCOC.CCCCCC(CCCCC)CCOC=O.CCCCCCCCCC(CCCCCCCCC=O)CCCN1CCOCC1.O=CO
InChIInChI=1S/C26H51NO2.C14H28O2.C14H30O.CH2O2/c1-2-3-4-5-7-10-13-17-26(18-14-11-8-6-9-12-15-23-28)19-16-20-27-21-24-29-25-22-27;1-3-5-7-9-14(10-8-6-4-2)11-12-16-13-15;1-4-6-8-10-14(12-13-15-3)11-9-7-5-2;2-1-3/h23,26H,2-22,24-25H2,1H3;13-14H,3-12H2,1-2H3;14H,4-13H2,1-3H3;1H,(H,2,3)
InChIKeyVRUJZRAOCPKLPJ-UHFFFAOYSA-N
XLogP16.00
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.49
LogP ≤ 516.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze formic acid;6-(2-methoxyethyl)undecane;10-(3-morpholin-4-ylpropyl)nonadecanal;3-pentyloctyl formate with MolForge

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Related Compounds

6-(2-methoxyethyl)undecane;3-pentyloctyl 9-(3-morpholin-4-ylpropyl)-17-oxoheptadecanoate
CID 144641511
6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate
CID 144641419
6-(2-methoxyethyl)undecane;(2-nonyl-11-oxoundecyl) 1-methylpiperidine-4-carboxylate
CID 145422057
4-[(4S)-6-methoxy-4-methylhexyl]morpholine
CID 174809436
4-(4-methylnonyl)morpholine
CID 170444016
formic acid;4-(4-methylpentyl)morpholine
CID 172564161
1-(3-methoxypropyl)pyrrolidine;(5-methyl-2-propan-2-ylhexyl) 10-formylnonadecanoate;3-pentyloctyl formate
CID 144641440
18-morpholin-4-yloctadecan-7-ol
CID 154324774
4-[(6R)-6-(methoxymethyl)-9-methyldecyl]morpholine
CID 163946304
dodecanal;7-[4-(7-methoxyheptoxy)-2,3-bis(3-morpholin-4-ylpropylcarbamoyloxy)butoxy]heptyl dodecanoate
CID 176951985
6-(2-methoxyethyl)undecane;3-pentyloctyl 8-(8-oxooctylamino)octanoate
CID 168924757
4-[4-(triethoxymethyl)dodecyl]morpholine
CID 150992267

Frequently Asked Questions

What is the IUPAC name of formic acid;6-(2-methoxyethyl)undecane;10-(3-morpholin-4-ylpropyl)nonadecanal;3-pentyloctyl formate?
The IUPAC name of formic acid;6-(2-methoxyethyl)undecane;10-(3-morpholin-4-ylpropyl)nonadecanal;3-pentyloctyl formate (CID 144641478) is formic acid;6-(2-methoxyethyl)undecane;10-(3-morpholin-4-ylpropyl)nonadecanal;3-pentyloctyl formate.
What is the SMILES notation for formic acid;6-(2-methoxyethyl)undecane;10-(3-morpholin-4-ylpropyl)nonadecanal;3-pentyloctyl formate?
The canonical SMILES for formic acid;6-(2-methoxyethyl)undecane;10-(3-morpholin-4-ylpropyl)nonadecanal;3-pentyloctyl formate is CCCCCC(CCCCC)CCOC.CCCCCC(CCCCC)CCOC=O.CCCCCCCCCC(CCCCCCCCC=O)CCCN1CCOCC1.O=CO.
What is the InChIKey of formic acid;6-(2-methoxyethyl)undecane;10-(3-morpholin-4-ylpropyl)nonadecanal;3-pentyloctyl formate?
The InChIKey is VRUJZRAOCPKLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO2.C14H28O2.C14H30O.CH2O2/c1-2-3-4-5-7-10-13-17-26(18-14-11-8-6-9-12-15-23-28)19-16-20-27-21-24-29-25-22-27;1-3-5-7-9-14(10-8-6-4-2)11-12-16-13-15;1-4-6-8-10-14(12-13-15-3)11-9-7-5-2;2-1-3/h23,26H,2-22,24-25H2,1H3;13-14H,3-12H2,1-2H3;14H,4-13H2,1-3H3;1H,(H,2,3).
What are the key properties of formic acid;6-(2-methoxyethyl)undecane;10-(3-morpholin-4-ylpropyl)nonadecanal;3-pentyloctyl formate?
formic acid;6-(2-methoxyethyl)undecane;10-(3-morpholin-4-ylpropyl)nonadecanal;3-pentyloctyl formate has a molecular weight of 898.49 g/mol, XLogP of 16.00, 44 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;6-(2-methoxyethyl)undecane;10-(3-morpholin-4-ylpropyl)nonadecanal;3-pentyloctyl formate is sourced from PubChem (CID 144641478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).