tert-butyl N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane

C17H31NO3 — CID 145472984

IUPACtert-butyl N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane
SMILESC=C/C(C)=C\C(=C/C)OCCNC(=O)OC(C)(C)C.CC
InChIInChI=1S/C15H25NO3.C2H6/c1-7-12(3)11-13(8-2)18-10-9-16-14(17)19-15(4,5)6;1-2/h7-8,11H,1,9-10H2,2-6H3,(H,16,17);1-2H3/b12-11-,13-8+;
InChIKeyNRKXIZANTYEOCN-OTGSINTNSA-N
MW297.44 g/mol
LogP4.59
Rot. Bonds6

About tert-butyl N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane

tert-butyl N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane (PubChem CID 145472984) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane
PubChem CID145472984
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Nametert-butyl N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane
SMILESC=C/C(C)=C\C(=C/C)OCCNC(=O)OC(C)(C)C.CC
InChIInChI=1S/C15H25NO3.C2H6/c1-7-12(3)11-13(8-2)18-10-9-16-14(17)19-15(4,5)6;1-2/h7-8,11H,1,9-10H2,2-6H3,(H,16,17);1-2H3/b12-11-,13-8+;
InChIKeyNRKXIZANTYEOCN-OTGSINTNSA-N
XLogP4.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[2-[(3Z)-4-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]carbamate
CID 176701431
tert-butyl N-[2-(3-methylbut-2-enoxy)ethyl]carbamate
CID 176435295
butyl N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]carbamate
CID 89330997
propyl N-[2-(2-methylpenta-1,3-dien-3-yloxy)ethyl]carbamate
CID 89603953
tert-butyl N-(2-but-3-en-2-yloxyethyl)carbamate
CID 123594581
tert-butyl N-[2-[(3Z)-hexa-1,3-dien-2-yl]oxyethyl]carbamate
CID 126654201
tert-butyl N-[2-[(3E)-hexa-3,5-dien-3-yl]oxyethyl]carbamate
CID 126731939
tert-butyl N-[[(4Z)-4-ethylidene-5-methylidenefuran-2-yl]methyl]carbamate
CID 130187724
tert-butyl N-[(3E,5E)-7-ethoxyhepta-3,5-dienyl]carbamate
CID 142275217
methyl N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]carbamate;molecular hydrogen
CID 144286311
tert-butyl N-[[(4Z)-5-propan-2-ylidene-4-prop-2-enylidenefuran-2-yl]methyl]carbamate
CID 144770601
tert-butyl N-[[(4Z,5E)-4-ethylidene-5-prop-2-enylidenefuran-2-yl]methyl]carbamate
CID 144770845

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane (CID 145472984) is tert-butyl N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane is C=C/C(C)=C\C(=C/C)OCCNC(=O)OC(C)(C)C.CC.
What is the InChIKey of tert-butyl N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane?
The InChIKey is NRKXIZANTYEOCN-OTGSINTNSA-N. The full InChI is InChI=1S/C15H25NO3.C2H6/c1-7-12(3)11-13(8-2)18-10-9-16-14(17)19-15(4,5)6;1-2/h7-8,11H,1,9-10H2,2-6H3,(H,16,17);1-2H3/b12-11-,13-8+;.
What are the key properties of tert-butyl N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane?
tert-butyl N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane has a molecular weight of 297.44 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethyl]carbamate;ethane is sourced from PubChem (CID 145472984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).