tert-butyl N-(3-ethylidenehepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate

C22H39NO3 — CID 123432801

IUPACtert-butyl N-(3-ethylidenehepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate
SMILESC=CC=CC(=CC)C(C)N(CC(CC)OCC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H39NO3/c1-10-13-14-19(11-2)18(6)23(21(24)26-22(7,8)9)15-20(12-3)25-16-17(4)5/h10-11,13-14,17-18,20H,1,12,15-16H2,2-9H3
InChIKeyBVAVVMMQDDWOFK-UHFFFAOYSA-N
MW365.56 g/mol
LogP5.75
Rot. Bonds10

About tert-butyl N-(3-ethylidenehepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate

tert-butyl N-(3-ethylidenehepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate (PubChem CID 123432801) has the molecular formula C22H39NO3 and a molecular weight of 365.56 g/mol. Its IUPAC name is tert-butyl N-(3-ethylidenehepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-ethylidenehepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate
PubChem CID123432801
Molecular FormulaC22H39NO3
Molecular Weight365.56 g/mol
Exact Mass365.29
IUPAC Nametert-butyl N-(3-ethylidenehepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate
SMILESC=CC=CC(=CC)C(C)N(CC(CC)OCC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H39NO3/c1-10-13-14-19(11-2)18(6)23(21(24)26-22(7,8)9)15-20(12-3)25-16-17(4)5/h10-11,13-14,17-18,20H,1,12,15-16H2,2-9H3
InChIKeyBVAVVMMQDDWOFK-UHFFFAOYSA-N
XLogP5.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-(3-ethylidenehepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-[cyclopenta-1,3-dien-1-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 58153300
tert-butyl N-[(2R,3E,4E)-3-ethylidene-5-methoxyhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
CID 88931674
tert-butyl N-[(2R,3E,4Z)-3-ethylidenehepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
CID 88931717
tert-butyl N-[(2R,3E,4E)-3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl]-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
CID 88931828
tert-butyl N-(3-ethylidene-5-methoxy-6-methylhepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate
CID 123141901
tert-butyl N-(3-ethylidene-5-methoxyhepta-4,6-dien-2-yl)-N-[2-(2-methylprop-2-enoxy)butyl]carbamate
CID 123756403
ethyl 2-[[(Z)-3-methylidenehex-4-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 135275765
tert-butyl N-[(Z,2S)-1-methoxy-4-methylidenehept-5-en-2-yl]-N-methylcarbamate
CID 137538906
tert-butyl 3-[(E)-2-cyclohexa-1,5-dien-1-ylethenyl]morpholine-4-carboxylate
CID 142470216
tert-butyl N-[2-[(3Z)-3-ethenylhexa-3,5-dienoxy]ethyl]-N-ethylcarbamate
CID 143129228
Tert-butyl 4-cyclohepta-1,4,6-trien-1-yl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;ethane
CID 144184658
tert-butyl 3,5-dimethyl-6,7-bis[(Z)-prop-1-enyl]-3,5-dihydro-2H-1,4-oxazepine-4-carboxylate;ethane
CID 145134010

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-ethylidenehepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate?
The IUPAC name of tert-butyl N-(3-ethylidenehepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate (CID 123432801) is tert-butyl N-(3-ethylidenehepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-ethylidenehepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate?
The canonical SMILES for tert-butyl N-(3-ethylidenehepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate is C=CC=CC(=CC)C(C)N(CC(CC)OCC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-ethylidenehepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate?
The InChIKey is BVAVVMMQDDWOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO3/c1-10-13-14-19(11-2)18(6)23(21(24)26-22(7,8)9)15-20(12-3)25-16-17(4)5/h10-11,13-14,17-18,20H,1,12,15-16H2,2-9H3.
What are the key properties of tert-butyl N-(3-ethylidenehepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate?
tert-butyl N-(3-ethylidenehepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate has a molecular weight of 365.56 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-ethylidenehepta-4,6-dien-2-yl)-N-[2-(2-methylpropoxy)butyl]carbamate is sourced from PubChem (CID 123432801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).