(3S)-4-methoxy-3-(2-nitrosoethoxy)but-1-ene

C7H13NO3 — CID 91068700

IUPAC(3S)-4-methoxy-3-(2-nitrosoethoxy)but-1-ene
SMILESC=C[C@@H](COC)OCCN=O
InChIInChI=1S/C7H13NO3/c1-3-7(6-10-2)11-5-4-8-9/h3,7H,1,4-6H2,2H3/t7-/m0/s1
InChIKeyABYPJJNLEIGSEE-ZETCQYMHSA-N
MW159.18 g/mol
LogP0.97
Rot. Bonds7

About (3S)-4-methoxy-3-(2-nitrosoethoxy)but-1-ene

(3S)-4-methoxy-3-(2-nitrosoethoxy)but-1-ene (PubChem CID 91068700) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is (3S)-4-methoxy-3-(2-nitrosoethoxy)but-1-ene.

Molecular Properties

Compound Name(3S)-4-methoxy-3-(2-nitrosoethoxy)but-1-ene
PubChem CID91068700
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name(3S)-4-methoxy-3-(2-nitrosoethoxy)but-1-ene
SMILESC=C[C@@H](COC)OCCN=O
InChIInChI=1S/C7H13NO3/c1-3-7(6-10-2)11-5-4-8-9/h3,7H,1,4-6H2,2H3/t7-/m0/s1
InChIKeyABYPJJNLEIGSEE-ZETCQYMHSA-N
XLogP0.97
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.97
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'}

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Related Compounds

3-(2-nitrosoethoxy)pent-1-ene
CID 90726353
(3R)-4-methoxy-3-[(2R)-1-methoxybut-3-en-2-yl]oxybut-1-ene
CID 124562631
1-(methoxymethoxy)-2-nitrosoethane
CID 154001193
1-[2-(2-butoxybut-3-enoxy)but-3-enoxy]prop-2-en-1-ol
CID 88911865
(2S)-2,3-dimethoxypropanal
CID 12962856
2-methyl-2-(2-nitrosoethoxy)propane
CID 90857384
(2R)-2,3-dimethoxypropanal
CID 12962855
2-butoxybut-3-enyl 2-methylprop-2-enoate
CID 102248308
1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone
CID 122502828
3-(methoxymethyl)pent-1-ene
CID 54004268
methane;2-(2-methoxyethoxy)-1-prop-2-enoxypropane
CID 158972079
5-methoxypent-1-en-3-yl dihydrogen phosphate
CID 175476467

Frequently Asked Questions

What is the IUPAC name of (3S)-4-methoxy-3-(2-nitrosoethoxy)but-1-ene?
The IUPAC name of (3S)-4-methoxy-3-(2-nitrosoethoxy)but-1-ene (CID 91068700) is (3S)-4-methoxy-3-(2-nitrosoethoxy)but-1-ene.
What is the SMILES notation for (3S)-4-methoxy-3-(2-nitrosoethoxy)but-1-ene?
The canonical SMILES for (3S)-4-methoxy-3-(2-nitrosoethoxy)but-1-ene is C=C[C@@H](COC)OCCN=O.
What is the InChIKey of (3S)-4-methoxy-3-(2-nitrosoethoxy)but-1-ene?
The InChIKey is ABYPJJNLEIGSEE-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-7(6-10-2)11-5-4-8-9/h3,7H,1,4-6H2,2H3/t7-/m0/s1.
What are the key properties of (3S)-4-methoxy-3-(2-nitrosoethoxy)but-1-ene?
(3S)-4-methoxy-3-(2-nitrosoethoxy)but-1-ene has a molecular weight of 159.18 g/mol, XLogP of 0.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methoxy-3-(2-nitrosoethoxy)but-1-ene is sourced from PubChem (CID 91068700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).