butoxycarbonyl(4-oxobutyl)carbamic acid

C10H17NO5 — CID 87551775

IUPACbutoxycarbonyl(4-oxobutyl)carbamic acid
SMILESCCCCOC(=O)N(CCCC=O)C(=O)O
InChIInChI=1S/C10H17NO5/c1-2-3-8-16-10(15)11(9(13)14)6-4-5-7-12/h7H,2-6,8H2,1H3,(H,13,14)
InChIKeyHOYMMIFIUCVTSA-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.88
Rot. Bonds7

About butoxycarbonyl(4-oxobutyl)carbamic acid

butoxycarbonyl(4-oxobutyl)carbamic acid (PubChem CID 87551775) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is butoxycarbonyl(4-oxobutyl)carbamic acid.

Molecular Properties

Compound Namebutoxycarbonyl(4-oxobutyl)carbamic acid
PubChem CID87551775
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Namebutoxycarbonyl(4-oxobutyl)carbamic acid
SMILESCCCCOC(=O)N(CCCC=O)C(=O)O
InChIInChI=1S/C10H17NO5/c1-2-3-8-16-10(15)11(9(13)14)6-4-5-7-12/h7H,2-6,8H2,1H3,(H,13,14)
InChIKeyHOYMMIFIUCVTSA-UHFFFAOYSA-N
XLogP1.88
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butoxycarbonyl(4-oxobutyl)carbamic acid?
The IUPAC name of butoxycarbonyl(4-oxobutyl)carbamic acid (CID 87551775) is butoxycarbonyl(4-oxobutyl)carbamic acid.
What is the SMILES notation for butoxycarbonyl(4-oxobutyl)carbamic acid?
The canonical SMILES for butoxycarbonyl(4-oxobutyl)carbamic acid is CCCCOC(=O)N(CCCC=O)C(=O)O.
What is the InChIKey of butoxycarbonyl(4-oxobutyl)carbamic acid?
The InChIKey is HOYMMIFIUCVTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5/c1-2-3-8-16-10(15)11(9(13)14)6-4-5-7-12/h7H,2-6,8H2,1H3,(H,13,14).
What are the key properties of butoxycarbonyl(4-oxobutyl)carbamic acid?
butoxycarbonyl(4-oxobutyl)carbamic acid has a molecular weight of 231.25 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butoxycarbonyl(4-oxobutyl)carbamic acid is sourced from PubChem (CID 87551775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).