butan-2-yl N-[(E)-but-2-enyl]carbamate;butan-2-yl N-(1-chloroethenyl)carbamate;butan-2-yl N-[(E)-prop-1-enyl]carbamate;butan-2-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate;molecular hydrogen

C41H77ClN4O8 — CID 167701331

IUPACbutan-2-yl N-[(E)-but-2-enyl]carbamate;butan-2-yl N-(1-chloroethenyl)carbamate;butan-2-yl N-[(E)-prop-1-enyl]carbamate;butan-2-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate;molecular hydrogen
SMILESC/C=C/CNC(=O)OC(C)CC.C/C=C/NC(=O)OC(C)CC.C=C(C)c1cccc(C(C)(C)NC(=O)OC(C)CC)c1.C=C(Cl)NC(=O)OC(C)CC.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C17H25NO2.C9H17NO2.C8H15NO2.C7H12ClNO2.4H2/c1-7-13(4)20-16(19)18-17(5,6)15-10-8-9-14(11-15)12(2)3;1-4-6-7-10-9(11)12-8(3)5-2;1-4-6-9-8(10)11-7(3)5-2;1-4-5(2)11-7(10)9-6(3)8;;;;/h8-11,13H,2,7H2,1,3-6H3,(H,18,19);4,6,8H,5,7H2,1-3H3,(H,10,11);4,6-7H,5H2,1-3H3,(H,9,10);5H,3-4H2,1-2H3,(H,9,10);4*1H/b;2*6-4+;;;;;
InChIKeyYKXQECCVXQECRV-NWZYIXQJSA-N
MW789.54 g/mol
LogP11.82
Rot. Bonds15

About butan-2-yl N-[(E)-but-2-enyl]carbamate;butan-2-yl N-(1-chloroethenyl)carbamate;butan-2-yl N-[(E)-prop-1-enyl]carbamate;butan-2-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate;molecular hydrogen

butan-2-yl N-[(E)-but-2-enyl]carbamate;butan-2-yl N-(1-chloroethenyl)carbamate;butan-2-yl N-[(E)-prop-1-enyl]carbamate;butan-2-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate;molecular hydrogen (PubChem CID 167701331) has the molecular formula C41H77ClN4O8 and a molecular weight of 789.54 g/mol. Its IUPAC name is butan-2-yl N-[(E)-but-2-enyl]carbamate;butan-2-yl N-(1-chloroethenyl)carbamate;butan-2-yl N-[(E)-prop-1-enyl]carbamate;butan-2-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate;molecular hydrogen.

Molecular Properties

Compound Namebutan-2-yl N-[(E)-but-2-enyl]carbamate;butan-2-yl N-(1-chloroethenyl)carbamate;butan-2-yl N-[(E)-prop-1-enyl]carbamate;butan-2-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate;molecular hydrogen
PubChem CID167701331
Molecular FormulaC41H77ClN4O8
Molecular Weight789.54 g/mol
Exact Mass788.54
IUPAC Namebutan-2-yl N-[(E)-but-2-enyl]carbamate;butan-2-yl N-(1-chloroethenyl)carbamate;butan-2-yl N-[(E)-prop-1-enyl]carbamate;butan-2-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate;molecular hydrogen
SMILESC/C=C/CNC(=O)OC(C)CC.C/C=C/NC(=O)OC(C)CC.C=C(C)c1cccc(C(C)(C)NC(=O)OC(C)CC)c1.C=C(Cl)NC(=O)OC(C)CC.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C17H25NO2.C9H17NO2.C8H15NO2.C7H12ClNO2.4H2/c1-7-13(4)20-16(19)18-17(5,6)15-10-8-9-14(11-15)12(2)3;1-4-6-7-10-9(11)12-8(3)5-2;1-4-6-9-8(10)11-7(3)5-2;1-4-5(2)11-7(10)9-6(3)8;;;;/h8-11,13H,2,7H2,1,3-6H3,(H,18,19);4,6,8H,5,7H2,1-3H3,(H,10,11);4,6-7H,5H2,1-3H3,(H,9,10);5H,3-4H2,1-2H3,(H,9,10);4*1H/b;2*6-4+;;;;;
InChIKeyYKXQECCVXQECRV-NWZYIXQJSA-N
XLogP11.82
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.54
LogP ≤ 511.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze butan-2-yl N-[(E)-but-2-enyl]carbamate;butan-2-yl N-(1-chloroethenyl)carbamate;butan-2-yl N-[(E)-prop-1-enyl]carbamate;butan-2-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate;molecular hydrogen with MolForge

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Related Compounds

2-[2-(4-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 19917557
butan-2-yl N-[2-(3-methylphenyl)propan-2-yl]carbamate
CID 20658639
2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxymethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 22967201
[3-prop-2-enoyloxy-2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl] prop-2-enoate
CID 15734519
cyclopropylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 22966825
3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl N-[2-(3-propan-2-ylphenyl)propan-2-yl]carbamate
CID 154536141
[3-methyl-5-[2-(4-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]pentyl] N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 19917531
[2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]-3-[2-(4-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl] 2-methylprop-2-enoate
CID 139759670
[2-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]-4-[2-(4-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]butyl] N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 19917556
6-[2-(4-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]hexyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 19917583
(3-hydroxycyclohexyl)methyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 89309898
1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[10-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]-5-(2-trimethoxysilylethyl)deca-2,8-dienyl]urea
CID 72658470

Frequently Asked Questions

What is the IUPAC name of butan-2-yl N-[(E)-but-2-enyl]carbamate;butan-2-yl N-(1-chloroethenyl)carbamate;butan-2-yl N-[(E)-prop-1-enyl]carbamate;butan-2-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate;molecular hydrogen?
The IUPAC name of butan-2-yl N-[(E)-but-2-enyl]carbamate;butan-2-yl N-(1-chloroethenyl)carbamate;butan-2-yl N-[(E)-prop-1-enyl]carbamate;butan-2-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate;molecular hydrogen (CID 167701331) is butan-2-yl N-[(E)-but-2-enyl]carbamate;butan-2-yl N-(1-chloroethenyl)carbamate;butan-2-yl N-[(E)-prop-1-enyl]carbamate;butan-2-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate;molecular hydrogen.
What is the SMILES notation for butan-2-yl N-[(E)-but-2-enyl]carbamate;butan-2-yl N-(1-chloroethenyl)carbamate;butan-2-yl N-[(E)-prop-1-enyl]carbamate;butan-2-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate;molecular hydrogen?
The canonical SMILES for butan-2-yl N-[(E)-but-2-enyl]carbamate;butan-2-yl N-(1-chloroethenyl)carbamate;butan-2-yl N-[(E)-prop-1-enyl]carbamate;butan-2-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate;molecular hydrogen is C/C=C/CNC(=O)OC(C)CC.C/C=C/NC(=O)OC(C)CC.C=C(C)c1cccc(C(C)(C)NC(=O)OC(C)CC)c1.C=C(Cl)NC(=O)OC(C)CC.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of butan-2-yl N-[(E)-but-2-enyl]carbamate;butan-2-yl N-(1-chloroethenyl)carbamate;butan-2-yl N-[(E)-prop-1-enyl]carbamate;butan-2-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate;molecular hydrogen?
The InChIKey is YKXQECCVXQECRV-NWZYIXQJSA-N. The full InChI is InChI=1S/C17H25NO2.C9H17NO2.C8H15NO2.C7H12ClNO2.4H2/c1-7-13(4)20-16(19)18-17(5,6)15-10-8-9-14(11-15)12(2)3;1-4-6-7-10-9(11)12-8(3)5-2;1-4-6-9-8(10)11-7(3)5-2;1-4-5(2)11-7(10)9-6(3)8;;;;/h8-11,13H,2,7H2,1,3-6H3,(H,18,19);4,6,8H,5,7H2,1-3H3,(H,10,11);4,6-7H,5H2,1-3H3,(H,9,10);5H,3-4H2,1-2H3,(H,9,10);4*1H/b;2*6-4+;;;;;.
What are the key properties of butan-2-yl N-[(E)-but-2-enyl]carbamate;butan-2-yl N-(1-chloroethenyl)carbamate;butan-2-yl N-[(E)-prop-1-enyl]carbamate;butan-2-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate;molecular hydrogen?
butan-2-yl N-[(E)-but-2-enyl]carbamate;butan-2-yl N-(1-chloroethenyl)carbamate;butan-2-yl N-[(E)-prop-1-enyl]carbamate;butan-2-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate;molecular hydrogen has a molecular weight of 789.54 g/mol, XLogP of 11.82, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl N-[(E)-but-2-enyl]carbamate;butan-2-yl N-(1-chloroethenyl)carbamate;butan-2-yl N-[(E)-prop-1-enyl]carbamate;butan-2-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate;molecular hydrogen is sourced from PubChem (CID 167701331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).