pentyl N-phenoxycarbamate

C12H17NO3 — CID 175308591

IUPACpentyl N-phenoxycarbamate
SMILESCCCCCOC(=O)NOc1ccccc1
InChIInChI=1S/C12H17NO3/c1-2-3-7-10-15-12(14)13-16-11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3,(H,13,14)
InChIKeyABTGJZHWEGEWFV-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.90
Rot. Bonds6

About pentyl N-phenoxycarbamate

pentyl N-phenoxycarbamate (PubChem CID 175308591) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is pentyl N-phenoxycarbamate.

Molecular Properties

Compound Namepentyl N-phenoxycarbamate
PubChem CID175308591
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namepentyl N-phenoxycarbamate
SMILESCCCCCOC(=O)NOc1ccccc1
InChIInChI=1S/C12H17NO3/c1-2-3-7-10-15-12(14)13-16-11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3,(H,13,14)
InChIKeyABTGJZHWEGEWFV-UHFFFAOYSA-N
XLogP2.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dodecyl N-phenylcarbamate
CID 521818
pentoxycarbonyl(triphenyl)phosphanium
CID 172731908
ethyl N-phenoxycarbamate;2-methylprop-2-enoic acid
CID 87626969
pentyl N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 2057392
dipentyl 2,3-diethyl-2,3-diphenoxybutanedioate
CID 139989450
octyl 2-oxo-2-(N-phenylanilino)acetate
CID 141196230
dioctyl benzene-1,2-dicarboxylate;phenoxybenzene
CID 158493945
dioctyl propanedioate;2-methylpropane;phosphorosooxybenzene
CID 91525194
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
CID 172705473
CID 172705473
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
methanol;pentyl benzoate
CID 175222419

Frequently Asked Questions

What is the IUPAC name of pentyl N-phenoxycarbamate?
The IUPAC name of pentyl N-phenoxycarbamate (CID 175308591) is pentyl N-phenoxycarbamate.
What is the SMILES notation for pentyl N-phenoxycarbamate?
The canonical SMILES for pentyl N-phenoxycarbamate is CCCCCOC(=O)NOc1ccccc1.
What is the InChIKey of pentyl N-phenoxycarbamate?
The InChIKey is ABTGJZHWEGEWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-3-7-10-15-12(14)13-16-11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3,(H,13,14).
What are the key properties of pentyl N-phenoxycarbamate?
pentyl N-phenoxycarbamate has a molecular weight of 223.27 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl N-phenoxycarbamate is sourced from PubChem (CID 175308591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).