tert-butyl N-(4,4-difluoronona-1,8-dien-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C19H31F2NO4 — CID 88647104

IUPACtert-butyl N-(4,4-difluoronona-1,8-dien-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC=CCCCC(F)(F)C(C=C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H31F2NO4/c1-9-11-12-13-19(20,21)14(10-2)22(15(23)25-17(3,4)5)16(24)26-18(6,7)8/h9-10,14H,1-2,11-13H2,3-8H3
InChIKeyYDDRKDSKIUAJOG-UHFFFAOYSA-N
MW375.46 g/mol
LogP5.70
Rot. Bonds7

About tert-butyl N-(4,4-difluoronona-1,8-dien-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(4,4-difluoronona-1,8-dien-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 88647104) has the molecular formula C19H31F2NO4 and a molecular weight of 375.46 g/mol. Its IUPAC name is tert-butyl N-(4,4-difluoronona-1,8-dien-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4,4-difluoronona-1,8-dien-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID88647104
Molecular FormulaC19H31F2NO4
Molecular Weight375.46 g/mol
Exact Mass375.22
IUPAC Nametert-butyl N-(4,4-difluoronona-1,8-dien-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC=CCCCC(F)(F)C(C=C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H31F2NO4/c1-9-11-12-13-19(20,21)14(10-2)22(15(23)25-17(3,4)5)16(24)26-18(6,7)8/h9-10,14H,1-2,11-13H2,3-8H3
InChIKeyYDDRKDSKIUAJOG-UHFFFAOYSA-N
XLogP5.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.46
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4,4-difluoronona-1,8-dien-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(4,4-difluoronona-1,8-dien-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 88647104) is tert-butyl N-(4,4-difluoronona-1,8-dien-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(4,4-difluoronona-1,8-dien-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(4,4-difluoronona-1,8-dien-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C=CCCCC(F)(F)C(C=C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(4,4-difluoronona-1,8-dien-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is YDDRKDSKIUAJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F2NO4/c1-9-11-12-13-19(20,21)14(10-2)22(15(23)25-17(3,4)5)16(24)26-18(6,7)8/h9-10,14H,1-2,11-13H2,3-8H3.
What are the key properties of tert-butyl N-(4,4-difluoronona-1,8-dien-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(4,4-difluoronona-1,8-dien-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 375.46 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4,4-difluoronona-1,8-dien-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 88647104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).