but-1-ene;tert-butyl N-ethylcarbamate;but-1-yne

C15H29NO2 — CID 142863442

IUPACbut-1-ene;tert-butyl N-ethylcarbamate;but-1-yne
SMILESC#CCC.C=CCC.CCNC(=O)OC(C)(C)C
InChIInChI=1S/C7H15NO2.C4H8.C4H6/c1-5-8-6(9)10-7(2,3)4;2*1-3-4-2/h5H2,1-4H3,(H,8,9);3H,1,4H2,2H3;1H,4H2,2H3
InChIKeyNHQDGADCTPZBJY-UHFFFAOYSA-N
MW255.40 g/mol
LogP4.14
Rot. Bonds2

About but-1-ene;tert-butyl N-ethylcarbamate;but-1-yne

but-1-ene;tert-butyl N-ethylcarbamate;but-1-yne (PubChem CID 142863442) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is but-1-ene;tert-butyl N-ethylcarbamate;but-1-yne.

Molecular Properties

Compound Namebut-1-ene;tert-butyl N-ethylcarbamate;but-1-yne
PubChem CID142863442
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Namebut-1-ene;tert-butyl N-ethylcarbamate;but-1-yne
SMILESC#CCC.C=CCC.CCNC(=O)OC(C)(C)C
InChIInChI=1S/C7H15NO2.C4H8.C4H6/c1-5-8-6(9)10-7(2,3)4;2*1-3-4-2/h5H2,1-4H3,(H,8,9);3H,1,4H2,2H3;1H,4H2,2H3
InChIKeyNHQDGADCTPZBJY-UHFFFAOYSA-N
XLogP4.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-ethylcarbamate;hydroxylamine
CID 21286916
tert-butyl N-[4-(ethylamino)-4-oxobutyl]carbamate
CID 11138962
tert-butyl N-[2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 126589495
tert-butyl N-(ethylaminomethyl)carbamate
CID 141447583
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-prop-2-ynylcarbamate
CID 161111574
tert-butyl N-[2-(pent-4-en-2-ylamino)propyl]carbamate
CID 103390957
methyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
CID 100957165
tert-butyl N-(2-oxohex-5-enyl)carbamate
CID 178201050
CID 58186857
CID 58186857
tert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate
CID 155196466
tert-butyl N-[[(2R,3S)-3-ethenyloxiran-2-yl]methyl]carbamate
CID 100948093
methyl 2-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
CID 10658806

Frequently Asked Questions

What is the IUPAC name of but-1-ene;tert-butyl N-ethylcarbamate;but-1-yne?
The IUPAC name of but-1-ene;tert-butyl N-ethylcarbamate;but-1-yne (CID 142863442) is but-1-ene;tert-butyl N-ethylcarbamate;but-1-yne.
What is the SMILES notation for but-1-ene;tert-butyl N-ethylcarbamate;but-1-yne?
The canonical SMILES for but-1-ene;tert-butyl N-ethylcarbamate;but-1-yne is C#CCC.C=CCC.CCNC(=O)OC(C)(C)C.
What is the InChIKey of but-1-ene;tert-butyl N-ethylcarbamate;but-1-yne?
The InChIKey is NHQDGADCTPZBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2.C4H8.C4H6/c1-5-8-6(9)10-7(2,3)4;2*1-3-4-2/h5H2,1-4H3,(H,8,9);3H,1,4H2,2H3;1H,4H2,2H3.
What are the key properties of but-1-ene;tert-butyl N-ethylcarbamate;but-1-yne?
but-1-ene;tert-butyl N-ethylcarbamate;but-1-yne has a molecular weight of 255.40 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;tert-butyl N-ethylcarbamate;but-1-yne is sourced from PubChem (CID 142863442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).