tert-butyl N-[3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate;ethane

C23H43NO4 — CID 144515505

IUPACtert-butyl N-[3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate;ethane
SMILESC=CCN(CCCOC/C(C)=C\CCC(C=C)OC)C(=O)OC(C)(C)C.CC
InChIInChI=1S/C21H37NO4.C2H6/c1-8-14-22(20(23)26-21(4,5)6)15-11-16-25-17-18(3)12-10-13-19(9-2)24-7;1-2/h8-9,12,19H,1-2,10-11,13-17H2,3-7H3;1-2H3/b18-12-;
InChIKeyBDNLCIMYDHTIPD-UWRQUICRSA-N
MW397.60 g/mol
LogP5.77
Rot. Bonds13

About tert-butyl N-[3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate;ethane

tert-butyl N-[3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate;ethane (PubChem CID 144515505) has the molecular formula C23H43NO4 and a molecular weight of 397.60 g/mol. Its IUPAC name is tert-butyl N-[3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate;ethane
PubChem CID144515505
Molecular FormulaC23H43NO4
Molecular Weight397.60 g/mol
Exact Mass397.32
IUPAC Nametert-butyl N-[3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate;ethane
SMILESC=CCN(CCCOC/C(C)=C\CCC(C=C)OC)C(=O)OC(C)(C)C.CC
InChIInChI=1S/C21H37NO4.C2H6/c1-8-14-22(20(23)26-21(4,5)6)15-11-16-25-17-18(3)12-10-13-19(9-2)24-7;1-2/h8-9,12,19H,1-2,10-11,13-17H2,3-7H3;1-2H3/b18-12-;
InChIKeyBDNLCIMYDHTIPD-UWRQUICRSA-N
XLogP5.77
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate;ethane 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

tert-butyl N-prop-2-enyl-N-[(1R,4R)-4-(tributylstannylmethoxy)cyclopent-2-en-1-yl]carbamate
CID 10973571
tert-butyl 4-[(E)-hex-2-enoxy]piperidine-1-carboxylate
CID 121005243
[(1S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate
CID 21027492
tert-butyl 5-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 21710518
(1S-cis)-4-(di-tert-butoxycarbonylamino)cyclopent-2-enyl acetate
CID 69546006
tert-butyl N-[3-(5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienoxy)propyl]-N-prop-2-enylcarbamate
CID 77987289
tert-butyl N-[3-[(2Z,4R,5S,6S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate
CID 89394331
tert-butyl N-[3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate
CID 144515499
tert-butyl N-[3-[(2Z)-5-hydroxy-6-methoxy-2-methylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate
CID 144515504
1-[(7E,12Z)-9-methoxy-13-methyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone
CID 144515554
[(1S,4R)-4-[but-3-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] 3-methylbut-3-enoate
CID 12000474
tert-butyl (6R)-6-[[(2S)-4-methyl-6-oxo-2,5-dihydropyran-2-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 12000519

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate;ethane?
The IUPAC name of tert-butyl N-[3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate;ethane (CID 144515505) is tert-butyl N-[3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate;ethane.
What is the SMILES notation for tert-butyl N-[3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate;ethane?
The canonical SMILES for tert-butyl N-[3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate;ethane is C=CCN(CCCOC/C(C)=C\CCC(C=C)OC)C(=O)OC(C)(C)C.CC.
What is the InChIKey of tert-butyl N-[3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate;ethane?
The InChIKey is BDNLCIMYDHTIPD-UWRQUICRSA-N. The full InChI is InChI=1S/C21H37NO4.C2H6/c1-8-14-22(20(23)26-21(4,5)6)15-11-16-25-17-18(3)12-10-13-19(9-2)24-7;1-2/h8-9,12,19H,1-2,10-11,13-17H2,3-7H3;1-2H3/b18-12-;.
What are the key properties of tert-butyl N-[3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate;ethane?
tert-butyl N-[3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate;ethane has a molecular weight of 397.60 g/mol, XLogP of 5.77, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate;ethane is sourced from PubChem (CID 144515505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).