pent-4-enyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate

C13H23NO3 — CID 90718050

IUPACpent-4-enyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate
SMILESC=CCCCOC(=O)NC(C(C)=O)C(C)(C)C
InChIInChI=1S/C13H23NO3/c1-6-7-8-9-17-12(16)14-11(10(2)15)13(3,4)5/h6,11H,1,7-9H2,2-5H3,(H,14,16)
InChIKeyVGXMVBUSGBHAMU-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.68
Rot. Bonds6

About pent-4-enyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate

pent-4-enyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate (PubChem CID 90718050) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is pent-4-enyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate.

Molecular Properties

Compound Namepent-4-enyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate
PubChem CID90718050
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Namepent-4-enyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate
SMILESC=CCCCOC(=O)NC(C(C)=O)C(C)(C)C
InChIInChI=1S/C13H23NO3/c1-6-7-8-9-17-12(16)14-11(10(2)15)13(3,4)5/h6,11H,1,7-9H2,2-5H3,(H,14,16)
InChIKeyVGXMVBUSGBHAMU-UHFFFAOYSA-N
XLogP2.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(hex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid
CID 75113125
but-3-enyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 58139552
(2S)-2-(pent-4-enoxycarbonylamino)pentanoic acid
CID 59617618
methyl N-[(3R)-2,2-dimethyl-4-oxopentan-3-yl]carbamate
CID 58257381
butyl 2-(ethoxycarbonylamino)-3,3-dimethylbutanoate
CID 91713763
propyl 3,3-dimethyl-2-(propoxycarbonylamino)butanoate
CID 91702788
pent-4-enyl 2-iodo-2-methylpropanoate
CID 11129735
undec-10-enyl 2-(butoxycarbonylamino)propanoate
CID 6423167
tert-butyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate;ethane
CID 145466117
hex-5-enyl 2-methyl-3-oxobutanoate
CID 102590101
hex-5-enyl acetate
CID 537536
dec-9-enyl N-(1-phenylethyl)carbamate
CID 596192

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate?
The IUPAC name of pent-4-enyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate (CID 90718050) is pent-4-enyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate.
What is the SMILES notation for pent-4-enyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate?
The canonical SMILES for pent-4-enyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate is C=CCCCOC(=O)NC(C(C)=O)C(C)(C)C.
What is the InChIKey of pent-4-enyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate?
The InChIKey is VGXMVBUSGBHAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-6-7-8-9-17-12(16)14-11(10(2)15)13(3,4)5/h6,11H,1,7-9H2,2-5H3,(H,14,16).
What are the key properties of pent-4-enyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate?
pent-4-enyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate has a molecular weight of 241.33 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate is sourced from PubChem (CID 90718050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).