8-O-heptadecan-9-yl 1-O-[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]-2-methylpropyl] octanedioate

C55H105NO8 — CID 177257183

IUPAC8-O-heptadecan-9-yl 1-O-[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]-2-methylpropyl] octanedioate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCNC(=O)OCC(C)COC(=O)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C55H105NO8/c1-6-10-14-18-23-31-39-50(40-32-24-19-15-11-7-2)63-53(58)44-36-27-22-30-38-46-56-55(60)62-48-49(5)47-61-52(57)43-35-28-29-37-45-54(59)64-51(41-33-25-20-16-12-8-3)42-34-26-21-17-13-9-4/h49-51H,6-48H2,1-5H3,(H,56,60)
InChIKeyDHDVWDNOWFWDBJ-UHFFFAOYSA-N
MW908.44 g/mol
LogP16.40
Rot. Bonds49

About 8-O-heptadecan-9-yl 1-O-[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]-2-methylpropyl] octanedioate

8-O-heptadecan-9-yl 1-O-[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]-2-methylpropyl] octanedioate (PubChem CID 177257183) has the molecular formula C55H105NO8 and a molecular weight of 908.44 g/mol. Its IUPAC name is 8-O-heptadecan-9-yl 1-O-[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]-2-methylpropyl] octanedioate.

Molecular Properties

Compound Name8-O-heptadecan-9-yl 1-O-[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]-2-methylpropyl] octanedioate
PubChem CID177257183
Molecular FormulaC55H105NO8
Molecular Weight908.44 g/mol
Exact Mass907.78
IUPAC Name8-O-heptadecan-9-yl 1-O-[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]-2-methylpropyl] octanedioate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCNC(=O)OCC(C)COC(=O)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C55H105NO8/c1-6-10-14-18-23-31-39-50(40-32-24-19-15-11-7-2)63-53(58)44-36-27-22-30-38-46-56-55(60)62-48-49(5)47-61-52(57)43-35-28-29-37-45-54(59)64-51(41-33-25-20-16-12-8-3)42-34-26-21-17-13-9-4/h49-51H,6-48H2,1-5H3,(H,56,60)
InChIKeyDHDVWDNOWFWDBJ-UHFFFAOYSA-N
XLogP16.40
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds49
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.44
LogP ≤ 516.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-O-heptadecan-9-yl 1-O-[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]-2-methylpropyl] octanedioate with MolForge

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Related Compounds

1-O-[2-[3-(diethylamino)propylcarbamoyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate;molecular hydrogen
CID 162764412
[1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] octanoate
CID 71455315
heptadecan-9-yl 8-[[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoylamino]-2-methylpropyl]carbamoylamino]octanoate
CID 177257089
2-hexyldecyl 12-octadecanoyloxyoctadecanoate
CID 21119042
2-methylundecyl undecanoate
CID 71429255
octacosan-10-yl octadecanoate
CID 158256200
icosan-10-yl decanoate
CID 152733830
icosan-8-yl dodecanoate
CID 175390267
(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499
undecan-6-yl octadecanoate
CID 164901581
2-methylnonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[2-[[5-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-[8-(2-methylnonoxy)-8-oxooctyl]amino]ethylamino]-5-oxopentanoyl]amino]ethyl]amino]octanoate
CID 174287107
heptadecan-9-yl hexanoate
CID 163299458

Frequently Asked Questions

What is the IUPAC name of 8-O-heptadecan-9-yl 1-O-[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]-2-methylpropyl] octanedioate?
The IUPAC name of 8-O-heptadecan-9-yl 1-O-[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]-2-methylpropyl] octanedioate (CID 177257183) is 8-O-heptadecan-9-yl 1-O-[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]-2-methylpropyl] octanedioate.
What is the SMILES notation for 8-O-heptadecan-9-yl 1-O-[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]-2-methylpropyl] octanedioate?
The canonical SMILES for 8-O-heptadecan-9-yl 1-O-[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]-2-methylpropyl] octanedioate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCNC(=O)OCC(C)COC(=O)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 8-O-heptadecan-9-yl 1-O-[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]-2-methylpropyl] octanedioate?
The InChIKey is DHDVWDNOWFWDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H105NO8/c1-6-10-14-18-23-31-39-50(40-32-24-19-15-11-7-2)63-53(58)44-36-27-22-30-38-46-56-55(60)62-48-49(5)47-61-52(57)43-35-28-29-37-45-54(59)64-51(41-33-25-20-16-12-8-3)42-34-26-21-17-13-9-4/h49-51H,6-48H2,1-5H3,(H,56,60).
What are the key properties of 8-O-heptadecan-9-yl 1-O-[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]-2-methylpropyl] octanedioate?
8-O-heptadecan-9-yl 1-O-[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]-2-methylpropyl] octanedioate has a molecular weight of 908.44 g/mol, XLogP of 16.40, 49 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-heptadecan-9-yl 1-O-[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]-2-methylpropyl] octanedioate is sourced from PubChem (CID 177257183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).