1,3-dipropoxy-2-(propoxymethyl)propan-2-amine;12-methoxy-12-oxododecanoic acid;methyl 12-[[1,3-dipropoxy-2-(propoxymethyl)propan-2-yl]amino]-12-oxododecanoate

C52H104N2O13 — CID 161371514

IUPAC1,3-dipropoxy-2-(propoxymethyl)propan-2-amine;12-methoxy-12-oxododecanoic acid;methyl 12-[[1,3-dipropoxy-2-(propoxymethyl)propan-2-yl]amino]-12-oxododecanoate
SMILESCCCOCC(COCCC)(COCCC)NC(=O)CCCCCCCCCCC(=O)OC.CCCOCC(N)(COCCC)COCCC.COC(=O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C26H51NO6.C13H29NO3.C13H24O4/c1-5-18-31-21-26(22-32-19-6-2,23-33-20-7-3)27-24(28)16-14-12-10-8-9-11-13-15-17-25(29)30-4;1-4-7-15-10-13(14,11-16-8-5-2)12-17-9-6-3;1-17-13(16)11-9-7-5-3-2-4-6-8-10-12(14)15/h5-23H2,1-4H3,(H,27,28);4-12,14H2,1-3H3;2-11H2,1H3,(H,14,15)
InChIKeyVQNCWZCNGZOGQG-UHFFFAOYSA-N
MW965.40 g/mol
LogP10.30
Rot. Bonds47

About 1,3-dipropoxy-2-(propoxymethyl)propan-2-amine;12-methoxy-12-oxododecanoic acid;methyl 12-[[1,3-dipropoxy-2-(propoxymethyl)propan-2-yl]amino]-12-oxododecanoate

1,3-dipropoxy-2-(propoxymethyl)propan-2-amine;12-methoxy-12-oxododecanoic acid;methyl 12-[[1,3-dipropoxy-2-(propoxymethyl)propan-2-yl]amino]-12-oxododecanoate (PubChem CID 161371514) has the molecular formula C52H104N2O13 and a molecular weight of 965.40 g/mol. Its IUPAC name is 1,3-dipropoxy-2-(propoxymethyl)propan-2-amine;12-methoxy-12-oxododecanoic acid;methyl 12-[[1,3-dipropoxy-2-(propoxymethyl)propan-2-yl]amino]-12-oxododecanoate.

Molecular Properties

Compound Name1,3-dipropoxy-2-(propoxymethyl)propan-2-amine;12-methoxy-12-oxododecanoic acid;methyl 12-[[1,3-dipropoxy-2-(propoxymethyl)propan-2-yl]amino]-12-oxododecanoate
PubChem CID161371514
Molecular FormulaC52H104N2O13
Molecular Weight965.40 g/mol
Exact Mass964.75
IUPAC Name1,3-dipropoxy-2-(propoxymethyl)propan-2-amine;12-methoxy-12-oxododecanoic acid;methyl 12-[[1,3-dipropoxy-2-(propoxymethyl)propan-2-yl]amino]-12-oxododecanoate
SMILESCCCOCC(COCCC)(COCCC)NC(=O)CCCCCCCCCCC(=O)OC.CCCOCC(N)(COCCC)COCCC.COC(=O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C26H51NO6.C13H29NO3.C13H24O4/c1-5-18-31-21-26(22-32-19-6-2,23-33-20-7-3)27-24(28)16-14-12-10-8-9-11-13-15-17-25(29)30-4;1-4-7-15-10-13(14,11-16-8-5-2)12-17-9-6-3;1-17-13(16)11-9-7-5-3-2-4-6-8-10-12(14)15/h5-23H2,1-4H3,(H,27,28);4-12,14H2,1-3H3;2-11H2,1H3,(H,14,15)
InChIKeyVQNCWZCNGZOGQG-UHFFFAOYSA-N
XLogP10.30
TPSA200.40 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds47
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.40
LogP ≤ 510.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1,3-dipropoxy-2-(propoxymethyl)propan-2-amine;12-methoxy-12-oxododecanoic acid;methyl 12-[[1,3-dipropoxy-2-(propoxymethyl)propan-2-yl]amino]-12-oxododecanoate with MolForge

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Related Compounds

3-[2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]-3-(3-oxopropoxy)propoxy]propanoic acid
CID 142489245
methyl 12-[[1,3-bis(3,3-dimethylbutoxy)-2-(3,3-dimethylbutoxymethyl)propan-2-yl]amino]-12-oxododecanoate
CID 118229747
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-(3-methoxy-3-oxopropoxy)ethoxy]propanoylamino]propoxy]propanoic acid
CID 175828020
methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate
CID 118232146
butan-1-amine;tert-butyl 3-[2-amino-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate;carbon dioxide;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]propoxy]propanoic acid;formic acid;methyl 12-[[1,3-bis[3-(butylamino)-3-oxopropoxy]-2-[[3-(butylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate;methyl undecanoate
CID 158794661
4-[[1,3-di(tetradecanoyloxy)-2-(tetradecanoyloxymethyl)propan-2-yl]amino]-4-oxobutanoic acid
CID 134205292
methyl 6-propoxyhexanoate
CID 68704998
dodecanoic acid;methyl hexadecanoate
CID 172688235
decanoic acid;methyl hexanoate
CID 160741081
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-(propanoylamino)propoxy]propanoate
CID 134401167
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]propoxy]propanoic acid
CID 174154840

Frequently Asked Questions

What is the IUPAC name of 1,3-dipropoxy-2-(propoxymethyl)propan-2-amine;12-methoxy-12-oxododecanoic acid;methyl 12-[[1,3-dipropoxy-2-(propoxymethyl)propan-2-yl]amino]-12-oxododecanoate?
The IUPAC name of 1,3-dipropoxy-2-(propoxymethyl)propan-2-amine;12-methoxy-12-oxododecanoic acid;methyl 12-[[1,3-dipropoxy-2-(propoxymethyl)propan-2-yl]amino]-12-oxododecanoate (CID 161371514) is 1,3-dipropoxy-2-(propoxymethyl)propan-2-amine;12-methoxy-12-oxododecanoic acid;methyl 12-[[1,3-dipropoxy-2-(propoxymethyl)propan-2-yl]amino]-12-oxododecanoate.
What is the SMILES notation for 1,3-dipropoxy-2-(propoxymethyl)propan-2-amine;12-methoxy-12-oxododecanoic acid;methyl 12-[[1,3-dipropoxy-2-(propoxymethyl)propan-2-yl]amino]-12-oxododecanoate?
The canonical SMILES for 1,3-dipropoxy-2-(propoxymethyl)propan-2-amine;12-methoxy-12-oxododecanoic acid;methyl 12-[[1,3-dipropoxy-2-(propoxymethyl)propan-2-yl]amino]-12-oxododecanoate is CCCOCC(COCCC)(COCCC)NC(=O)CCCCCCCCCCC(=O)OC.CCCOCC(N)(COCCC)COCCC.COC(=O)CCCCCCCCCCC(=O)O.
What is the InChIKey of 1,3-dipropoxy-2-(propoxymethyl)propan-2-amine;12-methoxy-12-oxododecanoic acid;methyl 12-[[1,3-dipropoxy-2-(propoxymethyl)propan-2-yl]amino]-12-oxododecanoate?
The InChIKey is VQNCWZCNGZOGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO6.C13H29NO3.C13H24O4/c1-5-18-31-21-26(22-32-19-6-2,23-33-20-7-3)27-24(28)16-14-12-10-8-9-11-13-15-17-25(29)30-4;1-4-7-15-10-13(14,11-16-8-5-2)12-17-9-6-3;1-17-13(16)11-9-7-5-3-2-4-6-8-10-12(14)15/h5-23H2,1-4H3,(H,27,28);4-12,14H2,1-3H3;2-11H2,1H3,(H,14,15).
What are the key properties of 1,3-dipropoxy-2-(propoxymethyl)propan-2-amine;12-methoxy-12-oxododecanoic acid;methyl 12-[[1,3-dipropoxy-2-(propoxymethyl)propan-2-yl]amino]-12-oxododecanoate?
1,3-dipropoxy-2-(propoxymethyl)propan-2-amine;12-methoxy-12-oxododecanoic acid;methyl 12-[[1,3-dipropoxy-2-(propoxymethyl)propan-2-yl]amino]-12-oxododecanoate has a molecular weight of 965.40 g/mol, XLogP of 10.30, 47 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dipropoxy-2-(propoxymethyl)propan-2-amine;12-methoxy-12-oxododecanoic acid;methyl 12-[[1,3-dipropoxy-2-(propoxymethyl)propan-2-yl]amino]-12-oxododecanoate is sourced from PubChem (CID 161371514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).