tert-butyl N-[(4E)-1-phenylhepta-4,6-dienyl]carbamate

C18H25NO2 — CID 101201428

IUPACtert-butyl N-[(4E)-1-phenylhepta-4,6-dienyl]carbamate
SMILESC=C/C=C/CCC(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H25NO2/c1-5-6-7-11-14-16(15-12-9-8-10-13-15)19-17(20)21-18(2,3)4/h5-10,12-13,16H,1,11,14H2,2-4H3,(H,19,20)/b7-6+
InChIKeyUGQKQLIKLUBPEE-VOTSOKGWSA-N
MW287.40 g/mol
LogP4.77
Rot. Bonds6

About tert-butyl N-[(4E)-1-phenylhepta-4,6-dienyl]carbamate

tert-butyl N-[(4E)-1-phenylhepta-4,6-dienyl]carbamate (PubChem CID 101201428) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is tert-butyl N-[(4E)-1-phenylhepta-4,6-dienyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4E)-1-phenylhepta-4,6-dienyl]carbamate
PubChem CID101201428
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Nametert-butyl N-[(4E)-1-phenylhepta-4,6-dienyl]carbamate
SMILESC=C/C=C/CCC(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H25NO2/c1-5-6-7-11-14-16(15-12-9-8-10-13-15)19-17(20)21-18(2,3)4/h5-10,12-13,16H,1,11,14H2,2-4H3,(H,19,20)/b7-6+
InChIKeyUGQKQLIKLUBPEE-VOTSOKGWSA-N
XLogP4.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637
tert-butyl N-[(1R)-1,4-diphenylbut-3-enyl]carbamate
CID 148820696
tert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate
CID 102420533
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
CID 86652874
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[2-[(E)-3,3-dimethylbut-1-enyl]sulfinyl-1-phenylethyl]carbamate
CID 102450282
methyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 10990388
tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate
CID 162418431
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoic acid
CID 123772508

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4E)-1-phenylhepta-4,6-dienyl]carbamate?
The IUPAC name of tert-butyl N-[(4E)-1-phenylhepta-4,6-dienyl]carbamate (CID 101201428) is tert-butyl N-[(4E)-1-phenylhepta-4,6-dienyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4E)-1-phenylhepta-4,6-dienyl]carbamate?
The canonical SMILES for tert-butyl N-[(4E)-1-phenylhepta-4,6-dienyl]carbamate is C=C/C=C/CCC(NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(4E)-1-phenylhepta-4,6-dienyl]carbamate?
The InChIKey is UGQKQLIKLUBPEE-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H25NO2/c1-5-6-7-11-14-16(15-12-9-8-10-13-15)19-17(20)21-18(2,3)4/h5-10,12-13,16H,1,11,14H2,2-4H3,(H,19,20)/b7-6+.
What are the key properties of tert-butyl N-[(4E)-1-phenylhepta-4,6-dienyl]carbamate?
tert-butyl N-[(4E)-1-phenylhepta-4,6-dienyl]carbamate has a molecular weight of 287.40 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4E)-1-phenylhepta-4,6-dienyl]carbamate is sourced from PubChem (CID 101201428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).