tert-butyl N-[(3Z,5Z)-3-ethenyl-1-(oxolan-2-yl)hepta-3,5-dienyl]carbamate;methanamine

C19H34N2O3 — CID 143296805

IUPACtert-butyl N-[(3Z,5Z)-3-ethenyl-1-(oxolan-2-yl)hepta-3,5-dienyl]carbamate;methanamine
SMILESC=C/C(=C\C=C/C)CC(NC(=O)OC(C)(C)C)C1CCCO1.CN
InChIInChI=1S/C18H29NO3.CH5N/c1-6-8-10-14(7-2)13-15(16-11-9-12-21-16)19-17(20)22-18(3,4)5;1-2/h6-8,10,15-16H,2,9,11-13H2,1,3-5H3,(H,19,20);2H2,1H3/b8-6-,14-10+;
InChIKeyIIELSUVFOJHDTG-ULHMCUSJSA-N
MW338.49 g/mol
LogP3.71
Rot. Bonds6

About tert-butyl N-[(3Z,5Z)-3-ethenyl-1-(oxolan-2-yl)hepta-3,5-dienyl]carbamate;methanamine

tert-butyl N-[(3Z,5Z)-3-ethenyl-1-(oxolan-2-yl)hepta-3,5-dienyl]carbamate;methanamine (PubChem CID 143296805) has the molecular formula C19H34N2O3 and a molecular weight of 338.49 g/mol. Its IUPAC name is tert-butyl N-[(3Z,5Z)-3-ethenyl-1-(oxolan-2-yl)hepta-3,5-dienyl]carbamate;methanamine.

Molecular Properties

Compound Nametert-butyl N-[(3Z,5Z)-3-ethenyl-1-(oxolan-2-yl)hepta-3,5-dienyl]carbamate;methanamine
PubChem CID143296805
Molecular FormulaC19H34N2O3
Molecular Weight338.49 g/mol
Exact Mass338.26
IUPAC Nametert-butyl N-[(3Z,5Z)-3-ethenyl-1-(oxolan-2-yl)hepta-3,5-dienyl]carbamate;methanamine
SMILESC=C/C(=C\C=C/C)CC(NC(=O)OC(C)(C)C)C1CCCO1.CN
InChIInChI=1S/C18H29NO3.CH5N/c1-6-8-10-14(7-2)13-15(16-11-9-12-21-16)19-17(20)22-18(3,4)5;1-2/h6-8,10,15-16H,2,9,11-13H2,1,3-5H3,(H,19,20);2H2,1H3/b8-6-,14-10+;
InChIKeyIIELSUVFOJHDTG-ULHMCUSJSA-N
XLogP3.71
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3Z,5Z)-3-ethenyl-1-(oxolan-2-yl)hepta-3,5-dienyl]carbamate;methanamine?
The IUPAC name of tert-butyl N-[(3Z,5Z)-3-ethenyl-1-(oxolan-2-yl)hepta-3,5-dienyl]carbamate;methanamine (CID 143296805) is tert-butyl N-[(3Z,5Z)-3-ethenyl-1-(oxolan-2-yl)hepta-3,5-dienyl]carbamate;methanamine.
What is the SMILES notation for tert-butyl N-[(3Z,5Z)-3-ethenyl-1-(oxolan-2-yl)hepta-3,5-dienyl]carbamate;methanamine?
The canonical SMILES for tert-butyl N-[(3Z,5Z)-3-ethenyl-1-(oxolan-2-yl)hepta-3,5-dienyl]carbamate;methanamine is C=C/C(=C\C=C/C)CC(NC(=O)OC(C)(C)C)C1CCCO1.CN.
What is the InChIKey of tert-butyl N-[(3Z,5Z)-3-ethenyl-1-(oxolan-2-yl)hepta-3,5-dienyl]carbamate;methanamine?
The InChIKey is IIELSUVFOJHDTG-ULHMCUSJSA-N. The full InChI is InChI=1S/C18H29NO3.CH5N/c1-6-8-10-14(7-2)13-15(16-11-9-12-21-16)19-17(20)22-18(3,4)5;1-2/h6-8,10,15-16H,2,9,11-13H2,1,3-5H3,(H,19,20);2H2,1H3/b8-6-,14-10+;.
What are the key properties of tert-butyl N-[(3Z,5Z)-3-ethenyl-1-(oxolan-2-yl)hepta-3,5-dienyl]carbamate;methanamine?
tert-butyl N-[(3Z,5Z)-3-ethenyl-1-(oxolan-2-yl)hepta-3,5-dienyl]carbamate;methanamine has a molecular weight of 338.49 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3Z,5Z)-3-ethenyl-1-(oxolan-2-yl)hepta-3,5-dienyl]carbamate;methanamine is sourced from PubChem (CID 143296805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).