pentyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate

C14H23NO2 — CID 152555475

IUPACpentyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate
SMILESCCCCCOC(=O)C1(N(C)C)C=CC=CC1
InChIInChI=1S/C14H23NO2/c1-4-5-9-12-17-13(16)14(15(2)3)10-7-6-8-11-14/h6-8,10H,4-5,9,11-12H2,1-3H3
InChIKeyYOJSPZZAWZIJCL-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.54
Rot. Bonds6

About pentyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate

pentyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 152555475) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is pentyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namepentyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate
PubChem CID152555475
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Namepentyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate
SMILESCCCCCOC(=O)C1(N(C)C)C=CC=CC1
InChIInChI=1S/C14H23NO2/c1-4-5-9-12-17-13(16)14(15(2)3)10-7-6-8-11-14/h6-8,10H,4-5,9,11-12H2,1-3H3
InChIKeyYOJSPZZAWZIJCL-UHFFFAOYSA-N
XLogP2.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.54
H-Bond Donors ≤ 50
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 pentyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of pentyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate (CID 152555475) is pentyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for pentyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for pentyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate is CCCCCOC(=O)C1(N(C)C)C=CC=CC1.
What is the InChIKey of pentyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is YOJSPZZAWZIJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-4-5-9-12-17-13(16)14(15(2)3)10-7-6-8-11-14/h6-8,10H,4-5,9,11-12H2,1-3H3.
What are the key properties of pentyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate?
pentyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 237.34 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 1-(dimethylamino)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 152555475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).