cyclohexa-2,4-dien-1-ylmethyl N-(6-hydroxyhexyl)carbamate

C14H23NO3 — CID 21044274

IUPACcyclohexa-2,4-dien-1-ylmethyl N-(6-hydroxyhexyl)carbamate
SMILESO=C(NCCCCCCO)OCC1C=CC=CC1
InChIInChI=1S/C14H23NO3/c16-11-7-2-1-6-10-15-14(17)18-12-13-8-4-3-5-9-13/h3-5,8,13,16H,1-2,6-7,9-12H2,(H,15,17)
InChIKeyJTLFMCCEXUBELW-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.40
Rot. Bonds8

About cyclohexa-2,4-dien-1-ylmethyl N-(6-hydroxyhexyl)carbamate

cyclohexa-2,4-dien-1-ylmethyl N-(6-hydroxyhexyl)carbamate (PubChem CID 21044274) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is cyclohexa-2,4-dien-1-ylmethyl N-(6-hydroxyhexyl)carbamate.

Molecular Properties

Compound Namecyclohexa-2,4-dien-1-ylmethyl N-(6-hydroxyhexyl)carbamate
PubChem CID21044274
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Namecyclohexa-2,4-dien-1-ylmethyl N-(6-hydroxyhexyl)carbamate
SMILESO=C(NCCCCCCO)OCC1C=CC=CC1
InChIInChI=1S/C14H23NO3/c16-11-7-2-1-6-10-15-14(17)18-12-13-8-4-3-5-9-13/h3-5,8,13,16H,1-2,6-7,9-12H2,(H,15,17)
InChIKeyJTLFMCCEXUBELW-UHFFFAOYSA-N
XLogP2.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,4-dien-1-ylmethyl N-(6-hydroxyhexyl)carbamate?
The IUPAC name of cyclohexa-2,4-dien-1-ylmethyl N-(6-hydroxyhexyl)carbamate (CID 21044274) is cyclohexa-2,4-dien-1-ylmethyl N-(6-hydroxyhexyl)carbamate.
What is the SMILES notation for cyclohexa-2,4-dien-1-ylmethyl N-(6-hydroxyhexyl)carbamate?
The canonical SMILES for cyclohexa-2,4-dien-1-ylmethyl N-(6-hydroxyhexyl)carbamate is O=C(NCCCCCCO)OCC1C=CC=CC1.
What is the InChIKey of cyclohexa-2,4-dien-1-ylmethyl N-(6-hydroxyhexyl)carbamate?
The InChIKey is JTLFMCCEXUBELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c16-11-7-2-1-6-10-15-14(17)18-12-13-8-4-3-5-9-13/h3-5,8,13,16H,1-2,6-7,9-12H2,(H,15,17).
What are the key properties of cyclohexa-2,4-dien-1-ylmethyl N-(6-hydroxyhexyl)carbamate?
cyclohexa-2,4-dien-1-ylmethyl N-(6-hydroxyhexyl)carbamate has a molecular weight of 253.34 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,4-dien-1-ylmethyl N-(6-hydroxyhexyl)carbamate is sourced from PubChem (CID 21044274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).