tert-butyl N-[(3Z,5E)-5-ethylsulfonyl-2-methylidenehepta-3,5-dienyl]carbamate

C15H25NO4S — CID 166689590

IUPACtert-butyl N-[(3Z,5E)-5-ethylsulfonyl-2-methylidenehepta-3,5-dienyl]carbamate
SMILESC=C(/C=C\C(=C/C)S(=O)(=O)CC)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4S/c1-7-13(21(18,19)8-2)10-9-12(3)11-16-14(17)20-15(4,5)6/h7,9-10H,3,8,11H2,1-2,4-6H3,(H,16,17)/b10-9-,13-7+
InChIKeyORRODEIJXFMSGU-QLNUPNCESA-N
MW315.44 g/mol
LogP2.96
Rot. Bonds6

About tert-butyl N-[(3Z,5E)-5-ethylsulfonyl-2-methylidenehepta-3,5-dienyl]carbamate

tert-butyl N-[(3Z,5E)-5-ethylsulfonyl-2-methylidenehepta-3,5-dienyl]carbamate (PubChem CID 166689590) has the molecular formula C15H25NO4S and a molecular weight of 315.44 g/mol. Its IUPAC name is tert-butyl N-[(3Z,5E)-5-ethylsulfonyl-2-methylidenehepta-3,5-dienyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3Z,5E)-5-ethylsulfonyl-2-methylidenehepta-3,5-dienyl]carbamate
PubChem CID166689590
Molecular FormulaC15H25NO4S
Molecular Weight315.44 g/mol
Exact Mass315.15
IUPAC Nametert-butyl N-[(3Z,5E)-5-ethylsulfonyl-2-methylidenehepta-3,5-dienyl]carbamate
SMILESC=C(/C=C\C(=C/C)S(=O)(=O)CC)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4S/c1-7-13(21(18,19)8-2)10-9-12(3)11-16-14(17)20-15(4,5)6/h7,9-10H,3,8,11H2,1-2,4-6H3,(H,16,17)/b10-9-,13-7+
InChIKeyORRODEIJXFMSGU-QLNUPNCESA-N
XLogP2.96
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3Z,5E)-5-ethylsulfonyl-2-methylidenehepta-3,5-dienyl]carbamate?
The IUPAC name of tert-butyl N-[(3Z,5E)-5-ethylsulfonyl-2-methylidenehepta-3,5-dienyl]carbamate (CID 166689590) is tert-butyl N-[(3Z,5E)-5-ethylsulfonyl-2-methylidenehepta-3,5-dienyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3Z,5E)-5-ethylsulfonyl-2-methylidenehepta-3,5-dienyl]carbamate?
The canonical SMILES for tert-butyl N-[(3Z,5E)-5-ethylsulfonyl-2-methylidenehepta-3,5-dienyl]carbamate is C=C(/C=C\C(=C/C)S(=O)(=O)CC)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3Z,5E)-5-ethylsulfonyl-2-methylidenehepta-3,5-dienyl]carbamate?
The InChIKey is ORRODEIJXFMSGU-QLNUPNCESA-N. The full InChI is InChI=1S/C15H25NO4S/c1-7-13(21(18,19)8-2)10-9-12(3)11-16-14(17)20-15(4,5)6/h7,9-10H,3,8,11H2,1-2,4-6H3,(H,16,17)/b10-9-,13-7+.
What are the key properties of tert-butyl N-[(3Z,5E)-5-ethylsulfonyl-2-methylidenehepta-3,5-dienyl]carbamate?
tert-butyl N-[(3Z,5E)-5-ethylsulfonyl-2-methylidenehepta-3,5-dienyl]carbamate has a molecular weight of 315.44 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3Z,5E)-5-ethylsulfonyl-2-methylidenehepta-3,5-dienyl]carbamate is sourced from PubChem (CID 166689590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).