5,5-dimethylhex-3-ynyl N-ethyl-N-(naphthalen-1-ylmethyl)carbamate

C22H27NO2 — CID 10246470

IUPAC5,5-dimethylhex-3-ynyl N-ethyl-N-(naphthalen-1-ylmethyl)carbamate
SMILESCCN(Cc1cccc2ccccc12)C(=O)OCCC#CC(C)(C)C
InChIInChI=1S/C22H27NO2/c1-5-23(21(24)25-16-9-8-15-22(2,3)4)17-19-13-10-12-18-11-6-7-14-20(18)19/h6-7,10-14H,5,9,16-17H2,1-4H3
InChIKeyAIGTYOKZAMKQLW-UHFFFAOYSA-N
MW337.46 g/mol
LogP5.24
Rot. Bonds5

About 5,5-dimethylhex-3-ynyl N-ethyl-N-(naphthalen-1-ylmethyl)carbamate

5,5-dimethylhex-3-ynyl N-ethyl-N-(naphthalen-1-ylmethyl)carbamate (PubChem CID 10246470) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 5,5-dimethylhex-3-ynyl N-ethyl-N-(naphthalen-1-ylmethyl)carbamate.

Molecular Properties

Compound Name5,5-dimethylhex-3-ynyl N-ethyl-N-(naphthalen-1-ylmethyl)carbamate
PubChem CID10246470
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name5,5-dimethylhex-3-ynyl N-ethyl-N-(naphthalen-1-ylmethyl)carbamate
SMILESCCN(Cc1cccc2ccccc12)C(=O)OCCC#CC(C)(C)C
InChIInChI=1S/C22H27NO2/c1-5-23(21(24)25-16-9-8-15-22(2,3)4)17-19-13-10-12-18-11-6-7-14-20(18)19/h6-7,10-14H,5,9,16-17H2,1-4H3
InChIKeyAIGTYOKZAMKQLW-UHFFFAOYSA-N
XLogP5.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylhex-3-ynyl N-ethyl-N-(naphthalen-1-ylmethyl)carbamate?
The IUPAC name of 5,5-dimethylhex-3-ynyl N-ethyl-N-(naphthalen-1-ylmethyl)carbamate (CID 10246470) is 5,5-dimethylhex-3-ynyl N-ethyl-N-(naphthalen-1-ylmethyl)carbamate.
What is the SMILES notation for 5,5-dimethylhex-3-ynyl N-ethyl-N-(naphthalen-1-ylmethyl)carbamate?
The canonical SMILES for 5,5-dimethylhex-3-ynyl N-ethyl-N-(naphthalen-1-ylmethyl)carbamate is CCN(Cc1cccc2ccccc12)C(=O)OCCC#CC(C)(C)C.
What is the InChIKey of 5,5-dimethylhex-3-ynyl N-ethyl-N-(naphthalen-1-ylmethyl)carbamate?
The InChIKey is AIGTYOKZAMKQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-5-23(21(24)25-16-9-8-15-22(2,3)4)17-19-13-10-12-18-11-6-7-14-20(18)19/h6-7,10-14H,5,9,16-17H2,1-4H3.
What are the key properties of 5,5-dimethylhex-3-ynyl N-ethyl-N-(naphthalen-1-ylmethyl)carbamate?
5,5-dimethylhex-3-ynyl N-ethyl-N-(naphthalen-1-ylmethyl)carbamate has a molecular weight of 337.46 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylhex-3-ynyl N-ethyl-N-(naphthalen-1-ylmethyl)carbamate is sourced from PubChem (CID 10246470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).