1-pentoxyethyl carbamate

C8H17NO3 — CID 21498366

IUPAC1-pentoxyethyl carbamate
SMILESCCCCCOC(C)OC(N)=O
InChIInChI=1S/C8H17NO3/c1-3-4-5-6-11-7(2)12-8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)
InChIKeyAOKZQGYYVQPNIW-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.63
Rot. Bonds6

About 1-pentoxyethyl carbamate

1-pentoxyethyl carbamate (PubChem CID 21498366) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 1-pentoxyethyl carbamate.

Molecular Properties

Compound Name1-pentoxyethyl carbamate
PubChem CID21498366
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name1-pentoxyethyl carbamate
SMILESCCCCCOC(C)OC(N)=O
InChIInChI=1S/C8H17NO3/c1-3-4-5-6-11-7(2)12-8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)
InChIKeyAOKZQGYYVQPNIW-UHFFFAOYSA-N
XLogP1.63
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-pentoxyethyl carbamate?
The IUPAC name of 1-pentoxyethyl carbamate (CID 21498366) is 1-pentoxyethyl carbamate.
What is the SMILES notation for 1-pentoxyethyl carbamate?
The canonical SMILES for 1-pentoxyethyl carbamate is CCCCCOC(C)OC(N)=O.
What is the InChIKey of 1-pentoxyethyl carbamate?
The InChIKey is AOKZQGYYVQPNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3/c1-3-4-5-6-11-7(2)12-8(9)10/h7H,3-6H2,1-2H3,(H2,9,10).
What are the key properties of 1-pentoxyethyl carbamate?
1-pentoxyethyl carbamate has a molecular weight of 175.23 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentoxyethyl carbamate is sourced from PubChem (CID 21498366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).