but-3-enyl N-methylcarbamate;hept-1-ene

C13H25NO2 — CID 157391424

IUPACbut-3-enyl N-methylcarbamate;hept-1-ene
SMILESC=CCCCCC.C=CCCOC(=O)NC
InChIInChI=1S/C7H14.C6H11NO2/c1-3-5-7-6-4-2;1-3-4-5-9-6(8)7-2/h3H,1,4-7H2,2H3;3H,1,4-5H2,2H3,(H,7,8)
InChIKeyWYVVBYFSUJVPIF-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.67
Rot. Bonds7

About but-3-enyl N-methylcarbamate;hept-1-ene

but-3-enyl N-methylcarbamate;hept-1-ene (PubChem CID 157391424) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is but-3-enyl N-methylcarbamate;hept-1-ene.

Molecular Properties

Compound Namebut-3-enyl N-methylcarbamate;hept-1-ene
PubChem CID157391424
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Namebut-3-enyl N-methylcarbamate;hept-1-ene
SMILESC=CCCCCC.C=CCCOC(=O)NC
InChIInChI=1S/C7H14.C6H11NO2/c1-3-5-7-6-4-2;1-3-4-5-9-6(8)7-2/h3H,1,4-7H2,2H3;3H,1,4-5H2,2H3,(H,7,8)
InChIKeyWYVVBYFSUJVPIF-UHFFFAOYSA-N
XLogP3.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octadec-9-enyl N-methylcarbamate
CID 123820501
but-3-enyl pentadecyl carbonate
CID 91692457
but-3-enyl heptanoate
CID 539056
ethyl N-but-3-enoxycarbonylcarbamate
CID 15307637
acetic acid;oct-1-ene
CID 159976970
hept-6-enyl nonanoate
CID 146588194
heptyl hept-6-enoate
CID 129220829
hex-5-enyl decanoate
CID 166881880
hept-6-enyl hexacosanoate
CID 102118795
hexyl oct-7-enoate
CID 91748282
undec-10-enyl 2-(butoxycarbonylamino)propanoate
CID 6423167
ethane;propyl N-methylcarbamate
CID 142560404

Frequently Asked Questions

What is the IUPAC name of but-3-enyl N-methylcarbamate;hept-1-ene?
The IUPAC name of but-3-enyl N-methylcarbamate;hept-1-ene (CID 157391424) is but-3-enyl N-methylcarbamate;hept-1-ene.
What is the SMILES notation for but-3-enyl N-methylcarbamate;hept-1-ene?
The canonical SMILES for but-3-enyl N-methylcarbamate;hept-1-ene is C=CCCCCC.C=CCCOC(=O)NC.
What is the InChIKey of but-3-enyl N-methylcarbamate;hept-1-ene?
The InChIKey is WYVVBYFSUJVPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.C6H11NO2/c1-3-5-7-6-4-2;1-3-4-5-9-6(8)7-2/h3H,1,4-7H2,2H3;3H,1,4-5H2,2H3,(H,7,8).
What are the key properties of but-3-enyl N-methylcarbamate;hept-1-ene?
but-3-enyl N-methylcarbamate;hept-1-ene has a molecular weight of 227.35 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl N-methylcarbamate;hept-1-ene is sourced from PubChem (CID 157391424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).