ethyl N-(4,4-dihydroxybutyl)carbamate

C7H15NO4 — CID 87555159

IUPACethyl N-(4,4-dihydroxybutyl)carbamate
SMILESCCOC(=O)NCCCC(O)O
InChIInChI=1S/C7H15NO4/c1-2-12-7(11)8-5-3-4-6(9)10/h6,9-10H,2-5H2,1H3,(H,8,11)
InChIKeyVELHDRHDFFSANP-UHFFFAOYSA-N
MW177.20 g/mol
LogP-0.18
Rot. Bonds5

About ethyl N-(4,4-dihydroxybutyl)carbamate

ethyl N-(4,4-dihydroxybutyl)carbamate (PubChem CID 87555159) has the molecular formula C7H15NO4 and a molecular weight of 177.20 g/mol. Its IUPAC name is ethyl N-(4,4-dihydroxybutyl)carbamate.

Molecular Properties

Compound Nameethyl N-(4,4-dihydroxybutyl)carbamate
PubChem CID87555159
Molecular FormulaC7H15NO4
Molecular Weight177.20 g/mol
Exact Mass177.10
IUPAC Nameethyl N-(4,4-dihydroxybutyl)carbamate
SMILESCCOC(=O)NCCCC(O)O
InChIInChI=1S/C7H15NO4/c1-2-12-7(11)8-5-3-4-6(9)10/h6,9-10H,2-5H2,1H3,(H,8,11)
InChIKeyVELHDRHDFFSANP-UHFFFAOYSA-N
XLogP-0.18
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl N-propylcarbamate
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Frequently Asked Questions

What is the IUPAC name of ethyl N-(4,4-dihydroxybutyl)carbamate?
The IUPAC name of ethyl N-(4,4-dihydroxybutyl)carbamate (CID 87555159) is ethyl N-(4,4-dihydroxybutyl)carbamate.
What is the SMILES notation for ethyl N-(4,4-dihydroxybutyl)carbamate?
The canonical SMILES for ethyl N-(4,4-dihydroxybutyl)carbamate is CCOC(=O)NCCCC(O)O.
What is the InChIKey of ethyl N-(4,4-dihydroxybutyl)carbamate?
The InChIKey is VELHDRHDFFSANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4/c1-2-12-7(11)8-5-3-4-6(9)10/h6,9-10H,2-5H2,1H3,(H,8,11).
What are the key properties of ethyl N-(4,4-dihydroxybutyl)carbamate?
ethyl N-(4,4-dihydroxybutyl)carbamate has a molecular weight of 177.20 g/mol, XLogP of -0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4,4-dihydroxybutyl)carbamate is sourced from PubChem (CID 87555159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).