3-[3-formyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl (Z)-octadec-9-enoate

C30H55NO6 — CID 138657931

IUPAC3-[3-formyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCN(CCCOC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C30H55NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(33)36-26-21-24-31(23-20-25-35-27-32)29(34)37-30(2,3)4/h12-13,27H,5-11,14-26H2,1-4H3/b13-12-
InChIKeyZWAVQDUOXVZMCJ-SEYXRHQNSA-N
MW525.77 g/mol
LogP7.76
Rot. Bonds24

About 3-[3-formyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl (Z)-octadec-9-enoate

3-[3-formyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl (Z)-octadec-9-enoate (PubChem CID 138657931) has the molecular formula C30H55NO6 and a molecular weight of 525.77 g/mol. Its IUPAC name is 3-[3-formyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name3-[3-formyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl (Z)-octadec-9-enoate
PubChem CID138657931
Molecular FormulaC30H55NO6
Molecular Weight525.77 g/mol
Exact Mass525.40
IUPAC Name3-[3-formyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCCN(CCCOC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C30H55NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(33)36-26-21-24-31(23-20-25-35-27-32)29(34)37-30(2,3)4/h12-13,27H,5-11,14-26H2,1-4H3/b13-12-
InChIKeyZWAVQDUOXVZMCJ-SEYXRHQNSA-N
XLogP7.76
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.77
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-formyloxynonyl octadec-9-enoate
CID 123242605
octadec-9-enyl 3-[4-[(3-hept-4-enoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 76688056
15-formyloxypentadecyl octadeca-9,12-dienoate
CID 123590775
3-[3-butanoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl butanoate
CID 123332109
3-[[2-(dimethylamino)acetyl]-(3-octadec-9-enoyloxypropyl)amino]propyl octadec-9-enoate
CID 123189655
butyl tetradec-6-enoate
CID 123290881
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
hexacosyl icos-13-enoate
CID 166097796
octyl (E)-octadec-9-enoate
CID 6044893

Frequently Asked Questions

What is the IUPAC name of 3-[3-formyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl (Z)-octadec-9-enoate?
The IUPAC name of 3-[3-formyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl (Z)-octadec-9-enoate (CID 138657931) is 3-[3-formyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl (Z)-octadec-9-enoate.
What is the SMILES notation for 3-[3-formyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl (Z)-octadec-9-enoate?
The canonical SMILES for 3-[3-formyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCCN(CCCOC=O)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[3-formyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl (Z)-octadec-9-enoate?
The InChIKey is ZWAVQDUOXVZMCJ-SEYXRHQNSA-N. The full InChI is InChI=1S/C30H55NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28(33)36-26-21-24-31(23-20-25-35-27-32)29(34)37-30(2,3)4/h12-13,27H,5-11,14-26H2,1-4H3/b13-12-.
What are the key properties of 3-[3-formyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl (Z)-octadec-9-enoate?
3-[3-formyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl (Z)-octadec-9-enoate has a molecular weight of 525.77 g/mol, XLogP of 7.76, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-formyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl (Z)-octadec-9-enoate is sourced from PubChem (CID 138657931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).