[3-(3-methylbutoxy)-2-tetradecanoyloxypropyl] tetradecanoate;2-methylpropan-1-ol;N'-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide

C52H102N2O14 — CID 176988379

IUPAC[3-(3-methylbutoxy)-2-tetradecanoyloxypropyl] tetradecanoate;2-methylpropan-1-ol;N'-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide
SMILESCC(C)CO.CCCCCCCCCCCCCC(=O)OCC(COCCC(C)C)OC(=O)CCCCCCCCCCCCC.NC(=O)CCC(=O)NCCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C36H70O5.C12H22N2O8.C4H10O/c1-5-7-9-11-13-15-17-19-21-23-25-27-35(37)40-32-34(31-39-30-29-33(3)4)41-36(38)28-26-24-22-20-18-16-14-12-10-8-6-2;13-7(16)1-2-8(17)14-3-4-21-12-11(20)10(19)9(18)6(5-15)22-12;1-4(2)3-5/h33-34H,5-32H2,1-4H3;6,9-12,15,18-20H,1-5H2,(H2,13,16)(H,14,17);4-5H,3H2,1-2H3
InChIKeyFDLPMXAMBTUPGA-UHFFFAOYSA-N
MW979.39 g/mol
LogP7.73
Rot. Bonds41

About [3-(3-methylbutoxy)-2-tetradecanoyloxypropyl] tetradecanoate;2-methylpropan-1-ol;N'-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide

[3-(3-methylbutoxy)-2-tetradecanoyloxypropyl] tetradecanoate;2-methylpropan-1-ol;N'-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide (PubChem CID 176988379) has the molecular formula C52H102N2O14 and a molecular weight of 979.39 g/mol. Its IUPAC name is [3-(3-methylbutoxy)-2-tetradecanoyloxypropyl] tetradecanoate;2-methylpropan-1-ol;N'-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide.

Molecular Properties

Compound Name[3-(3-methylbutoxy)-2-tetradecanoyloxypropyl] tetradecanoate;2-methylpropan-1-ol;N'-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide
PubChem CID176988379
Molecular FormulaC52H102N2O14
Molecular Weight979.39 g/mol
Exact Mass978.73
IUPAC Name[3-(3-methylbutoxy)-2-tetradecanoyloxypropyl] tetradecanoate;2-methylpropan-1-ol;N'-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide
SMILESCC(C)CO.CCCCCCCCCCCCCC(=O)OCC(COCCC(C)C)OC(=O)CCCCCCCCCCCCC.NC(=O)CCC(=O)NCCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C36H70O5.C12H22N2O8.C4H10O/c1-5-7-9-11-13-15-17-19-21-23-25-27-35(37)40-32-34(31-39-30-29-33(3)4)41-36(38)28-26-24-22-20-18-16-14-12-10-8-6-2;13-7(16)1-2-8(17)14-3-4-21-12-11(20)10(19)9(18)6(5-15)22-12;1-4(2)3-5/h33-34H,5-32H2,1-4H3;6,9-12,15,18-20H,1-5H2,(H2,13,16)(H,14,17);4-5H,3H2,1-2H3
InChIKeyFDLPMXAMBTUPGA-UHFFFAOYSA-N
XLogP7.73
TPSA253.63 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds41
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500979.39
LogP ≤ 57.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[2-octacosanoyloxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] octacosanoate
CID 102206733
[2-octacosanoyloxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl] octacosanoate
CID 102206732
[2-pentacosanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate
CID 133020603
[1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] decanoate
CID 138286498
[(2S)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-undecanoyloxypropyl] hexadecanoate
CID 155488006
[1-hexanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonanoate
CID 138179413
[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] pentadecanoate
CID 134722332
[(2S)-2-decanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] undecanoate
CID 155817576
[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] pentacosanoate
CID 134729880
[(2R)-2-octadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate
CID 134760261
[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadecanoate
CID 10033158
[1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] heptadecanoate
CID 133017729

Frequently Asked Questions

What is the IUPAC name of [3-(3-methylbutoxy)-2-tetradecanoyloxypropyl] tetradecanoate;2-methylpropan-1-ol;N'-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide?
The IUPAC name of [3-(3-methylbutoxy)-2-tetradecanoyloxypropyl] tetradecanoate;2-methylpropan-1-ol;N'-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide (CID 176988379) is [3-(3-methylbutoxy)-2-tetradecanoyloxypropyl] tetradecanoate;2-methylpropan-1-ol;N'-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide.
What is the SMILES notation for [3-(3-methylbutoxy)-2-tetradecanoyloxypropyl] tetradecanoate;2-methylpropan-1-ol;N'-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide?
The canonical SMILES for [3-(3-methylbutoxy)-2-tetradecanoyloxypropyl] tetradecanoate;2-methylpropan-1-ol;N'-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide is CC(C)CO.CCCCCCCCCCCCCC(=O)OCC(COCCC(C)C)OC(=O)CCCCCCCCCCCCC.NC(=O)CCC(=O)NCCOC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [3-(3-methylbutoxy)-2-tetradecanoyloxypropyl] tetradecanoate;2-methylpropan-1-ol;N'-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide?
The InChIKey is FDLPMXAMBTUPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O5.C12H22N2O8.C4H10O/c1-5-7-9-11-13-15-17-19-21-23-25-27-35(37)40-32-34(31-39-30-29-33(3)4)41-36(38)28-26-24-22-20-18-16-14-12-10-8-6-2;13-7(16)1-2-8(17)14-3-4-21-12-11(20)10(19)9(18)6(5-15)22-12;1-4(2)3-5/h33-34H,5-32H2,1-4H3;6,9-12,15,18-20H,1-5H2,(H2,13,16)(H,14,17);4-5H,3H2,1-2H3.
What are the key properties of [3-(3-methylbutoxy)-2-tetradecanoyloxypropyl] tetradecanoate;2-methylpropan-1-ol;N'-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide?
[3-(3-methylbutoxy)-2-tetradecanoyloxypropyl] tetradecanoate;2-methylpropan-1-ol;N'-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide has a molecular weight of 979.39 g/mol, XLogP of 7.73, 41 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methylbutoxy)-2-tetradecanoyloxypropyl] tetradecanoate;2-methylpropan-1-ol;N'-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanediamide is sourced from PubChem (CID 176988379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).