(E)-2,2-dimethyl-5-nitrosopent-3-enoic acid

C7H11NO3 — CID 163839864

IUPAC(E)-2,2-dimethyl-5-nitrosopent-3-enoic acid
SMILESCC(C)(/C=C/CN=O)C(=O)O
InChIInChI=1S/C7H11NO3/c1-7(2,6(9)10)4-3-5-8-11/h3-4H,5H2,1-2H3,(H,9,10)/b4-3+
InChIKeyOLAKWOOTALVBHJ-ONEGZZNKSA-N
MW157.17 g/mol
LogP1.42
Rot. Bonds4

About (E)-2,2-dimethyl-5-nitrosopent-3-enoic acid

(E)-2,2-dimethyl-5-nitrosopent-3-enoic acid (PubChem CID 163839864) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is (E)-2,2-dimethyl-5-nitrosopent-3-enoic acid.

Molecular Properties

Compound Name(E)-2,2-dimethyl-5-nitrosopent-3-enoic acid
PubChem CID163839864
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name(E)-2,2-dimethyl-5-nitrosopent-3-enoic acid
SMILESCC(C)(/C=C/CN=O)C(=O)O
InChIInChI=1S/C7H11NO3/c1-7(2,6(9)10)4-3-5-8-11/h3-4H,5H2,1-2H3,(H,9,10)/b4-3+
InChIKeyOLAKWOOTALVBHJ-ONEGZZNKSA-N
XLogP1.42
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2,2-dimethyloct-3-enoic acid
CID 18786053
(E)-2,2-dimethylpent-3-enoic acid
CID 5367768
2,2-dimethylpropanoic acid;rhenium;chloride
CID 25015528
3-[formyl(methyl)amino]-2,2-dimethylpropanoic acid
CID 154708185
2,2-dimethylpropanoic acid
CID 87781698
14,14-dimethylpentadeca-4,8,12-trienoic acid
CID 141431302
2,2-dimethylpropanoic acid;prop-2-enoic acid
CID 88656753
2-ethenyl-2-methylbut-3-enoic acid
CID 54134435
ethyl (E)-2,2-dimethylhex-3-enoate
CID 21487406
(E)-2-amino-2-methylhept-3-enoic acid
CID 87097454
(E)-2,6-diamino-2-methylhex-3-enoic acid
CID 22630107
(E)-3,3-dimethyloct-4-enoic acid
CID 20576805

Frequently Asked Questions

What is the IUPAC name of (E)-2,2-dimethyl-5-nitrosopent-3-enoic acid?
The IUPAC name of (E)-2,2-dimethyl-5-nitrosopent-3-enoic acid (CID 163839864) is (E)-2,2-dimethyl-5-nitrosopent-3-enoic acid.
What is the SMILES notation for (E)-2,2-dimethyl-5-nitrosopent-3-enoic acid?
The canonical SMILES for (E)-2,2-dimethyl-5-nitrosopent-3-enoic acid is CC(C)(/C=C/CN=O)C(=O)O.
What is the InChIKey of (E)-2,2-dimethyl-5-nitrosopent-3-enoic acid?
The InChIKey is OLAKWOOTALVBHJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H11NO3/c1-7(2,6(9)10)4-3-5-8-11/h3-4H,5H2,1-2H3,(H,9,10)/b4-3+.
What are the key properties of (E)-2,2-dimethyl-5-nitrosopent-3-enoic acid?
(E)-2,2-dimethyl-5-nitrosopent-3-enoic acid has a molecular weight of 157.17 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2-dimethyl-5-nitrosopent-3-enoic acid is sourced from PubChem (CID 163839864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).