4-(butoxycarbamoyloxy)-2-methylidenebutanoic acid

C10H17NO5 — CID 122598325

IUPAC4-(butoxycarbamoyloxy)-2-methylidenebutanoic acid
SMILESC=C(CCOC(=O)NOCCCC)C(=O)O
InChIInChI=1S/C10H17NO5/c1-3-4-6-16-11-10(14)15-7-5-8(2)9(12)13/h2-7H2,1H3,(H,11,14)(H,12,13)
InChIKeySTSYUNMANJXIRI-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.48
Rot. Bonds8

About 4-(butoxycarbamoyloxy)-2-methylidenebutanoic acid

4-(butoxycarbamoyloxy)-2-methylidenebutanoic acid (PubChem CID 122598325) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-(butoxycarbamoyloxy)-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4-(butoxycarbamoyloxy)-2-methylidenebutanoic acid
PubChem CID122598325
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name4-(butoxycarbamoyloxy)-2-methylidenebutanoic acid
SMILESC=C(CCOC(=O)NOCCCC)C(=O)O
InChIInChI=1S/C10H17NO5/c1-3-4-6-16-11-10(14)15-7-5-8(2)9(12)13/h2-7H2,1H3,(H,11,14)(H,12,13)
InChIKeySTSYUNMANJXIRI-UHFFFAOYSA-N
XLogP1.48
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butoxy-2-methylidenebutanamide
CID 151866708
2-methylidenehexanoic acid;zinc
CID 174824467
5-(ethylcarbamoyloxy)-2-methylidenepentanoic acid
CID 87964264
5-(methylcarbamoyloxy)-2-methylidenepentanoic acid
CID 87964103
ethane;2-methylidenehexanoic acid
CID 162072915
butyl N-(2-amino-2-oxoethoxy)carbamate
CID 54092623
2-methylidene-5-pentoxypentanoic acid
CID 87899269
butyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid
CID 160957127
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
2-(butoxymethyl)prop-2-enoic acid
CID 23505124
7-hexoxy-2-methylideneheptanoic acid
CID 141336232
dibutyl hydrogen phosphate;2-methylidenepentanoic acid
CID 87204754

Frequently Asked Questions

What is the IUPAC name of 4-(butoxycarbamoyloxy)-2-methylidenebutanoic acid?
The IUPAC name of 4-(butoxycarbamoyloxy)-2-methylidenebutanoic acid (CID 122598325) is 4-(butoxycarbamoyloxy)-2-methylidenebutanoic acid.
What is the SMILES notation for 4-(butoxycarbamoyloxy)-2-methylidenebutanoic acid?
The canonical SMILES for 4-(butoxycarbamoyloxy)-2-methylidenebutanoic acid is C=C(CCOC(=O)NOCCCC)C(=O)O.
What is the InChIKey of 4-(butoxycarbamoyloxy)-2-methylidenebutanoic acid?
The InChIKey is STSYUNMANJXIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5/c1-3-4-6-16-11-10(14)15-7-5-8(2)9(12)13/h2-7H2,1H3,(H,11,14)(H,12,13).
What are the key properties of 4-(butoxycarbamoyloxy)-2-methylidenebutanoic acid?
4-(butoxycarbamoyloxy)-2-methylidenebutanoic acid has a molecular weight of 231.25 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butoxycarbamoyloxy)-2-methylidenebutanoic acid is sourced from PubChem (CID 122598325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).