ditert-butyl 5-isocyanato-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]nonanedioate

C25H43NO7 — CID 101371518

IUPACditert-butyl 5-isocyanato-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]nonanedioate
SMILESCC(C)(C)OC(=O)CCCC(CCCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)N=C=O
InChIInChI=1S/C25H43NO7/c1-22(2,3)31-19(28)12-10-15-25(26-18-27,17-14-21(30)33-24(7,8)9)16-11-13-20(29)32-23(4,5)6/h10-17H2,1-9H3
InChIKeyZROGCZLMBAJSCN-UHFFFAOYSA-N
MW469.62 g/mol
LogP5.21
Rot. Bonds12

About ditert-butyl 5-isocyanato-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]nonanedioate

ditert-butyl 5-isocyanato-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]nonanedioate (PubChem CID 101371518) has the molecular formula C25H43NO7 and a molecular weight of 469.62 g/mol. Its IUPAC name is ditert-butyl 5-isocyanato-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]nonanedioate.

Molecular Properties

Compound Nameditert-butyl 5-isocyanato-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]nonanedioate
PubChem CID101371518
Molecular FormulaC25H43NO7
Molecular Weight469.62 g/mol
Exact Mass469.30
IUPAC Nameditert-butyl 5-isocyanato-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]nonanedioate
SMILESCC(C)(C)OC(=O)CCCC(CCCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)N=C=O
InChIInChI=1S/C25H43NO7/c1-22(2,3)31-19(28)12-10-15-25(26-18-27,17-14-21(30)33-24(7,8)9)16-11-13-20(29)32-23(4,5)6/h10-17H2,1-9H3
InChIKeyZROGCZLMBAJSCN-UHFFFAOYSA-N
XLogP5.21
TPSA108.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.62
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 5-isocyanato-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]nonanedioate?
The IUPAC name of ditert-butyl 5-isocyanato-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]nonanedioate (CID 101371518) is ditert-butyl 5-isocyanato-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]nonanedioate.
What is the SMILES notation for ditert-butyl 5-isocyanato-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]nonanedioate?
The canonical SMILES for ditert-butyl 5-isocyanato-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]nonanedioate is CC(C)(C)OC(=O)CCCC(CCCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)N=C=O.
What is the InChIKey of ditert-butyl 5-isocyanato-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]nonanedioate?
The InChIKey is ZROGCZLMBAJSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO7/c1-22(2,3)31-19(28)12-10-15-25(26-18-27,17-14-21(30)33-24(7,8)9)16-11-13-20(29)32-23(4,5)6/h10-17H2,1-9H3.
What are the key properties of ditert-butyl 5-isocyanato-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]nonanedioate?
ditert-butyl 5-isocyanato-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]nonanedioate has a molecular weight of 469.62 g/mol, XLogP of 5.21, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 5-isocyanato-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]nonanedioate is sourced from PubChem (CID 101371518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).