butoxymethyl(prop-2-enyl)carbamic acid

C9H17NO3 — CID 88502629

IUPACbutoxymethyl(prop-2-enyl)carbamic acid
SMILESC=CCN(COCCCC)C(=O)O
InChIInChI=1S/C9H17NO3/c1-3-5-7-13-8-10(6-4-2)9(11)12/h4H,2-3,5-8H2,1H3,(H,11,12)
InChIKeyPPHYQQLZPDXBEB-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.93
Rot. Bonds7

About butoxymethyl(prop-2-enyl)carbamic acid

butoxymethyl(prop-2-enyl)carbamic acid (PubChem CID 88502629) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is butoxymethyl(prop-2-enyl)carbamic acid.

Molecular Properties

Compound Namebutoxymethyl(prop-2-enyl)carbamic acid
PubChem CID88502629
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namebutoxymethyl(prop-2-enyl)carbamic acid
SMILESC=CCN(COCCCC)C(=O)O
InChIInChI=1S/C9H17NO3/c1-3-5-7-13-8-10(6-4-2)9(11)12/h4H,2-3,5-8H2,1H3,(H,11,12)
InChIKeyPPHYQQLZPDXBEB-UHFFFAOYSA-N
XLogP1.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze butoxymethyl(prop-2-enyl)carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butoxymethyl(prop-2-enyl)carbamic acid?
The IUPAC name of butoxymethyl(prop-2-enyl)carbamic acid (CID 88502629) is butoxymethyl(prop-2-enyl)carbamic acid.
What is the SMILES notation for butoxymethyl(prop-2-enyl)carbamic acid?
The canonical SMILES for butoxymethyl(prop-2-enyl)carbamic acid is C=CCN(COCCCC)C(=O)O.
What is the InChIKey of butoxymethyl(prop-2-enyl)carbamic acid?
The InChIKey is PPHYQQLZPDXBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-5-7-13-8-10(6-4-2)9(11)12/h4H,2-3,5-8H2,1H3,(H,11,12).
What are the key properties of butoxymethyl(prop-2-enyl)carbamic acid?
butoxymethyl(prop-2-enyl)carbamic acid has a molecular weight of 187.24 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butoxymethyl(prop-2-enyl)carbamic acid is sourced from PubChem (CID 88502629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).