formic acid;3-methoxy-N-methyl-N-propan-2-ylpropan-1-amine;(5-methyl-2-propan-2-ylhexyl) formate;2-nonyl-13-pentyloctadecanal

C52H107NO6 — CID 144641521

IUPACformic acid;3-methoxy-N-methyl-N-propan-2-ylpropan-1-amine;(5-methyl-2-propan-2-ylhexyl) formate;2-nonyl-13-pentyloctadecanal
SMILESCC(C)CCC(COC=O)C(C)C.CCCCCCCCCC(C=O)CCCCCCCCCCC(CCCCC)CCCCC.COCCCN(C)C(C)C.O=CO
InChIInChI=1S/C32H64O.C11H22O2.C8H19NO.CH2O2/c1-4-7-10-11-14-18-23-28-32(30-33)29-24-19-16-13-12-15-17-22-27-31(25-20-8-5-2)26-21-9-6-3;1-9(2)5-6-11(10(3)4)7-13-8-12;1-8(2)9(3)6-5-7-10-4;2-1-3/h30-32H,4-29H2,1-3H3;8-11H,5-7H2,1-4H3;8H,5-7H2,1-4H3;1H,(H,2,3)
InChIKeyZRMTWNNZFMBUPN-UHFFFAOYSA-N
MW842.43 g/mol
LogP15.55
Rot. Bonds40

About formic acid;3-methoxy-N-methyl-N-propan-2-ylpropan-1-amine;(5-methyl-2-propan-2-ylhexyl) formate;2-nonyl-13-pentyloctadecanal

formic acid;3-methoxy-N-methyl-N-propan-2-ylpropan-1-amine;(5-methyl-2-propan-2-ylhexyl) formate;2-nonyl-13-pentyloctadecanal (PubChem CID 144641521) has the molecular formula C52H107NO6 and a molecular weight of 842.43 g/mol. Its IUPAC name is formic acid;3-methoxy-N-methyl-N-propan-2-ylpropan-1-amine;(5-methyl-2-propan-2-ylhexyl) formate;2-nonyl-13-pentyloctadecanal.

Molecular Properties

Compound Nameformic acid;3-methoxy-N-methyl-N-propan-2-ylpropan-1-amine;(5-methyl-2-propan-2-ylhexyl) formate;2-nonyl-13-pentyloctadecanal
PubChem CID144641521
Molecular FormulaC52H107NO6
Molecular Weight842.43 g/mol
Exact Mass841.81
IUPAC Nameformic acid;3-methoxy-N-methyl-N-propan-2-ylpropan-1-amine;(5-methyl-2-propan-2-ylhexyl) formate;2-nonyl-13-pentyloctadecanal
SMILESCC(C)CCC(COC=O)C(C)C.CCCCCCCCCC(C=O)CCCCCCCCCCC(CCCCC)CCCCC.COCCCN(C)C(C)C.O=CO
InChIInChI=1S/C32H64O.C11H22O2.C8H19NO.CH2O2/c1-4-7-10-11-14-18-23-28-32(30-33)29-24-19-16-13-12-15-17-22-27-31(25-20-8-5-2)26-21-9-6-3;1-9(2)5-6-11(10(3)4)7-13-8-12;1-8(2)9(3)6-5-7-10-4;2-1-3/h30-32H,4-29H2,1-3H3;8-11H,5-7H2,1-4H3;8H,5-7H2,1-4H3;1H,(H,2,3)
InChIKeyZRMTWNNZFMBUPN-UHFFFAOYSA-N
XLogP15.55
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.43
LogP ≤ 515.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxypropyl)pyrrolidine;(5-methyl-2-propan-2-ylhexyl) 10-formylnonadecanoate;3-pentyloctyl formate
CID 144641440
formic acid;N-methyl-N-propan-2-ylhexan-1-amine
CID 169177535
4-[bis(6-methoxyhexyl)amino]butan-1-ol;2-decyltetradecanal;2-methylundecanal
CID 171814296
1-O-[3-[methyl(propan-2-yl)amino]propyl] 10-O-(3-pentyloctyl) decanedioate
CID 166970075
2-methyldecyl formate
CID 174806813
2-heptyldecanal;7-[3-hydroxypropyl(6-methoxyhexyl)amino]heptyl 2-heptylundecanoate
CID 153333316
1-O-[11-[2-[9-[3-(dimethylamino)propoxycarbonyl]-17-(5-methyl-2-propan-2-ylhexoxy)-17-oxoheptadecanoyl]oxyethyl]-5,7-dimethylhexadecyl] 7-O-[3-(dimethylamino)propyl] 15-O-(3-pentyloctyl) pentadecane-1,7,15-tricarboxylate
CID 167034731
4-(dioctylamino)butan-1-ol;2-hexyldecyl formate;2-methyloctyl formate
CID 176691345
N-methyl-N-propan-2-yltridecan-1-amine
CID 88970420
8-O-[3-[methyl(propan-2-yl)amino]propyl] 1-O,16-O-bis(3-pentyloctyl) hexadecane-1,8,16-tricarboxylate
CID 129287902
2-undecylpentadecanedial
CID 91207185
formic acid;6-(2-methoxyethyl)undecane;10-(3-morpholin-4-ylpropyl)nonadecanal;3-pentyloctyl formate
CID 144641478

Frequently Asked Questions

What is the IUPAC name of formic acid;3-methoxy-N-methyl-N-propan-2-ylpropan-1-amine;(5-methyl-2-propan-2-ylhexyl) formate;2-nonyl-13-pentyloctadecanal?
The IUPAC name of formic acid;3-methoxy-N-methyl-N-propan-2-ylpropan-1-amine;(5-methyl-2-propan-2-ylhexyl) formate;2-nonyl-13-pentyloctadecanal (CID 144641521) is formic acid;3-methoxy-N-methyl-N-propan-2-ylpropan-1-amine;(5-methyl-2-propan-2-ylhexyl) formate;2-nonyl-13-pentyloctadecanal.
What is the SMILES notation for formic acid;3-methoxy-N-methyl-N-propan-2-ylpropan-1-amine;(5-methyl-2-propan-2-ylhexyl) formate;2-nonyl-13-pentyloctadecanal?
The canonical SMILES for formic acid;3-methoxy-N-methyl-N-propan-2-ylpropan-1-amine;(5-methyl-2-propan-2-ylhexyl) formate;2-nonyl-13-pentyloctadecanal is CC(C)CCC(COC=O)C(C)C.CCCCCCCCCC(C=O)CCCCCCCCCCC(CCCCC)CCCCC.COCCCN(C)C(C)C.O=CO.
What is the InChIKey of formic acid;3-methoxy-N-methyl-N-propan-2-ylpropan-1-amine;(5-methyl-2-propan-2-ylhexyl) formate;2-nonyl-13-pentyloctadecanal?
The InChIKey is ZRMTWNNZFMBUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64O.C11H22O2.C8H19NO.CH2O2/c1-4-7-10-11-14-18-23-28-32(30-33)29-24-19-16-13-12-15-17-22-27-31(25-20-8-5-2)26-21-9-6-3;1-9(2)5-6-11(10(3)4)7-13-8-12;1-8(2)9(3)6-5-7-10-4;2-1-3/h30-32H,4-29H2,1-3H3;8-11H,5-7H2,1-4H3;8H,5-7H2,1-4H3;1H,(H,2,3).
What are the key properties of formic acid;3-methoxy-N-methyl-N-propan-2-ylpropan-1-amine;(5-methyl-2-propan-2-ylhexyl) formate;2-nonyl-13-pentyloctadecanal?
formic acid;3-methoxy-N-methyl-N-propan-2-ylpropan-1-amine;(5-methyl-2-propan-2-ylhexyl) formate;2-nonyl-13-pentyloctadecanal has a molecular weight of 842.43 g/mol, XLogP of 15.55, 40 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-methoxy-N-methyl-N-propan-2-ylpropan-1-amine;(5-methyl-2-propan-2-ylhexyl) formate;2-nonyl-13-pentyloctadecanal is sourced from PubChem (CID 144641521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).