1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-(3-oxopropyl)amino]octanoate;methanol

C50H99NO10 — CID 163381173

IUPAC1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-(3-oxopropyl)amino]octanoate;methanol
SMILESCCCCCCOCC(COCCCCCC)OC(=O)CCCCCCCN(CCC=O)CCCCCCCC(=O)OC(COCCCCCC)COCCCCCC.CO
InChIInChI=1S/C49H95NO9.CH4O/c1-5-9-13-27-38-54-42-46(43-55-39-28-14-10-6-2)58-48(52)32-23-19-17-21-25-34-50(36-31-37-51)35-26-22-18-20-24-33-49(53)59-47(44-56-40-29-15-11-7-3)45-57-41-30-16-12-8-4;1-2/h37,46-47H,5-36,38-45H2,1-4H3;2H,1H3
InChIKeyJRPCDWOINJVHOR-UHFFFAOYSA-N
MW874.34 g/mol
LogP11.38
Rot. Bonds49

About 1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-(3-oxopropyl)amino]octanoate;methanol

1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-(3-oxopropyl)amino]octanoate;methanol (PubChem CID 163381173) has the molecular formula C50H99NO10 and a molecular weight of 874.34 g/mol. Its IUPAC name is 1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-(3-oxopropyl)amino]octanoate;methanol.

Molecular Properties

Compound Name1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-(3-oxopropyl)amino]octanoate;methanol
PubChem CID163381173
Molecular FormulaC50H99NO10
Molecular Weight874.34 g/mol
Exact Mass873.73
IUPAC Name1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-(3-oxopropyl)amino]octanoate;methanol
SMILESCCCCCCOCC(COCCCCCC)OC(=O)CCCCCCCN(CCC=O)CCCCCCCC(=O)OC(COCCCCCC)COCCCCCC.CO
InChIInChI=1S/C49H95NO9.CH4O/c1-5-9-13-27-38-54-42-46(43-55-39-28-14-10-6-2)58-48(52)32-23-19-17-21-25-34-50(36-31-37-51)35-26-22-18-20-24-33-49(53)59-47(44-56-40-29-15-11-7-3)45-57-41-30-16-12-8-4;1-2/h37,46-47H,5-36,38-45H2,1-4H3;2H,1H3
InChIKeyJRPCDWOINJVHOR-UHFFFAOYSA-N
XLogP11.38
TPSA130.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds49
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.34
LogP ≤ 511.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-di(henicosoxy)propan-2-yl docosanoate
CID 22082416
1,3-di(pentadecoxy)propan-2-yl hexadecanoate
CID 22082424
[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate
CID 131755112
[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
CID 131753294
heptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate
CID 170790480
1,3-di(docosoxy)propan-2-yl octadeca-9,12-dienoate
CID 90789334
heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate
CID 146475457
[(2R)-3-octadecoxy-2-pentadecanoyloxypropyl] (Z)-octadec-9-enoate
CID 131760534
[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-octadecoxypropyl] (Z)-docos-13-enoate
CID 131762358
[(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-11-enoate
CID 131759454
[3-[(Z)-hexadec-9-enoxy]-2-icosanoyloxypropyl] (Z)-docos-13-enoate
CID 164509297
[(2R)-1-[(Z)-icos-11-enoyl]oxy-3-octadecoxypropan-2-yl] docosanoate
CID 131761161

Frequently Asked Questions

What is the IUPAC name of 1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-(3-oxopropyl)amino]octanoate;methanol?
The IUPAC name of 1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-(3-oxopropyl)amino]octanoate;methanol (CID 163381173) is 1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-(3-oxopropyl)amino]octanoate;methanol.
What is the SMILES notation for 1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-(3-oxopropyl)amino]octanoate;methanol?
The canonical SMILES for 1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-(3-oxopropyl)amino]octanoate;methanol is CCCCCCOCC(COCCCCCC)OC(=O)CCCCCCCN(CCC=O)CCCCCCCC(=O)OC(COCCCCCC)COCCCCCC.CO.
What is the InChIKey of 1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-(3-oxopropyl)amino]octanoate;methanol?
The InChIKey is JRPCDWOINJVHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H95NO9.CH4O/c1-5-9-13-27-38-54-42-46(43-55-39-28-14-10-6-2)58-48(52)32-23-19-17-21-25-34-50(36-31-37-51)35-26-22-18-20-24-33-49(53)59-47(44-56-40-29-15-11-7-3)45-57-41-30-16-12-8-4;1-2/h37,46-47H,5-36,38-45H2,1-4H3;2H,1H3.
What are the key properties of 1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-(3-oxopropyl)amino]octanoate;methanol?
1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-(3-oxopropyl)amino]octanoate;methanol has a molecular weight of 874.34 g/mol, XLogP of 11.38, 49 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihexoxypropan-2-yl 8-[[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]-(3-oxopropyl)amino]octanoate;methanol is sourced from PubChem (CID 163381173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).