5-(methylcarbamoyloxy)-2-methylidenepentanoic acid

C8H13NO4 — CID 87964103

IUPAC5-(methylcarbamoyloxy)-2-methylidenepentanoic acid
SMILESC=C(CCCOC(=O)NC)C(=O)O
InChIInChI=1S/C8H13NO4/c1-6(7(10)11)4-3-5-13-8(12)9-2/h1,3-5H2,2H3,(H,9,12)(H,10,11)
InChIKeyZTYYIOFHAPNYAH-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.76
Rot. Bonds5

About 5-(methylcarbamoyloxy)-2-methylidenepentanoic acid

5-(methylcarbamoyloxy)-2-methylidenepentanoic acid (PubChem CID 87964103) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 5-(methylcarbamoyloxy)-2-methylidenepentanoic acid.

Molecular Properties

Compound Name5-(methylcarbamoyloxy)-2-methylidenepentanoic acid
PubChem CID87964103
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name5-(methylcarbamoyloxy)-2-methylidenepentanoic acid
SMILESC=C(CCCOC(=O)NC)C(=O)O
InChIInChI=1S/C8H13NO4/c1-6(7(10)11)4-3-5-13-8(12)9-2/h1,3-5H2,2H3,(H,9,12)(H,10,11)
InChIKeyZTYYIOFHAPNYAH-UHFFFAOYSA-N
XLogP0.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(ethylcarbamoyloxy)-2-methylidenepentanoic acid
CID 87964264
5-(methylcarbamoyloxy)pentyl N-methylcarbamate
CID 59800394
5-(5-ethoxy-2-methylidenepentanoyl)oxy-2-methylidenepentanoic acid
CID 91518371
4-(butoxycarbamoyloxy)-2-methylidenebutanoic acid
CID 122598325
5-hydroxypentyl N-methylcarbamate
CID 138694704
2-methylidene-5-pentoxypentanoic acid
CID 87899269
2,11-dimethylidenedodecanedioic acid
CID 20542368
7-(methylamino)-2-methylideneheptanoic acid
CID 118649610
2-methylidenehexanoic acid;zinc
CID 174824467
6-(5-hydroxy-2-methylidenepentanoyl)oxy-2-methylidenehexanoic acid
CID 57278988
2-methylidene-5-phosphonooxypentanoic acid
CID 22995158
4-sulfanylidenebutyl N-methylcarbamate
CID 22381142

Frequently Asked Questions

What is the IUPAC name of 5-(methylcarbamoyloxy)-2-methylidenepentanoic acid?
The IUPAC name of 5-(methylcarbamoyloxy)-2-methylidenepentanoic acid (CID 87964103) is 5-(methylcarbamoyloxy)-2-methylidenepentanoic acid.
What is the SMILES notation for 5-(methylcarbamoyloxy)-2-methylidenepentanoic acid?
The canonical SMILES for 5-(methylcarbamoyloxy)-2-methylidenepentanoic acid is C=C(CCCOC(=O)NC)C(=O)O.
What is the InChIKey of 5-(methylcarbamoyloxy)-2-methylidenepentanoic acid?
The InChIKey is ZTYYIOFHAPNYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-6(7(10)11)4-3-5-13-8(12)9-2/h1,3-5H2,2H3,(H,9,12)(H,10,11).
What are the key properties of 5-(methylcarbamoyloxy)-2-methylidenepentanoic acid?
5-(methylcarbamoyloxy)-2-methylidenepentanoic acid has a molecular weight of 187.19 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylcarbamoyloxy)-2-methylidenepentanoic acid is sourced from PubChem (CID 87964103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).