[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-octadec-9-enoyloxypropyl] octadec-9-enoate

C44H81NO6 — CID 57058519

IUPAC[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-octadec-9-enoyloxypropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCC(NC(=O)OC(C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C44H81NO6/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(46)49-39-38-40(45-43(48)51-44(3,4)5)50-42(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,40H,6-19,24-39H2,1-5H3,(H,45,48)
InChIKeyOCDLGHUEEKLQAE-UHFFFAOYSA-N
MW720.13 g/mol
LogP13.39
Rot. Bonds35

About [3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-octadec-9-enoyloxypropyl] octadec-9-enoate

[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-octadec-9-enoyloxypropyl] octadec-9-enoate (PubChem CID 57058519) has the molecular formula C44H81NO6 and a molecular weight of 720.13 g/mol. Its IUPAC name is [3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-octadec-9-enoyloxypropyl] octadec-9-enoate.

Molecular Properties

Compound Name[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-octadec-9-enoyloxypropyl] octadec-9-enoate
PubChem CID57058519
Molecular FormulaC44H81NO6
Molecular Weight720.13 g/mol
Exact Mass719.61
IUPAC Name[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-octadec-9-enoyloxypropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCC(NC(=O)OC(C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C44H81NO6/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(46)49-39-38-40(45-43(48)51-44(3,4)5)50-42(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,40H,6-19,24-39H2,1-5H3,(H,45,48)
InChIKeyOCDLGHUEEKLQAE-UHFFFAOYSA-N
XLogP13.39
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.13
LogP ≤ 513.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-octadec-9-enoyloxypropyl] octadec-9-enoate with MolForge

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Related Compounds

13-(n-Pentylcarbamoyloxy)tridec-8(Z)-enoic acid
CID 44234662
[1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 71449939
[1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] (Z)-octadec-9-enoate
CID 71455304
[1-methoxy-3-(octoxycarbonylamino)propan-2-yl] (Z)-octadec-9-enoate
CID 71457090
13-(n-Pentyloxycarbonylamino)tridec-8(Z)-enoic acid
CID 44234661
2-O-(2-Diethylaminoethyl)carbamoyl-1,3-o-dioleylglycerol
CID 9853631
methyl (Z,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-5-enoate
CID 10736943
methyl (E,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]tetradec-5-enoate
CID 134983456
BP Lipid 445
CID 15341510
[3-[2-(dimethylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 15886893
[3-[2-(methylamino)ethylcarbamoyloxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 15886894
[3-(2-aminoethylcarbamoyloxy)-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 15886895

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-octadec-9-enoyloxypropyl] octadec-9-enoate?
The IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-octadec-9-enoyloxypropyl] octadec-9-enoate (CID 57058519) is [3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-octadec-9-enoyloxypropyl] octadec-9-enoate.
What is the SMILES notation for [3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-octadec-9-enoyloxypropyl] octadec-9-enoate?
The canonical SMILES for [3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-octadec-9-enoyloxypropyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCCC(NC(=O)OC(C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-octadec-9-enoyloxypropyl] octadec-9-enoate?
The InChIKey is OCDLGHUEEKLQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H81NO6/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(46)49-39-38-40(45-43(48)51-44(3,4)5)50-42(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,40H,6-19,24-39H2,1-5H3,(H,45,48).
What are the key properties of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-octadec-9-enoyloxypropyl] octadec-9-enoate?
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-octadec-9-enoyloxypropyl] octadec-9-enoate has a molecular weight of 720.13 g/mol, XLogP of 13.39, 35 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-octadec-9-enoyloxypropyl] octadec-9-enoate is sourced from PubChem (CID 57058519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).