(4-tert-butylphenyl) N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate

C21H31NO2 — CID 118720714

IUPAC(4-tert-butylphenyl) N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate
SMILESCC(C)=CCC/C(C)=C/CNC(=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H31NO2/c1-16(2)8-7-9-17(3)14-15-22-20(23)24-19-12-10-18(11-13-19)21(4,5)6/h8,10-14H,7,9,15H2,1-6H3,(H,22,23)/b17-14+
InChIKeyTYRMKVOQKALZJB-SAPNQHFASA-N
MW329.48 g/mol
LogP5.77
Rot. Bonds6

About (4-tert-butylphenyl) N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate

(4-tert-butylphenyl) N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate (PubChem CID 118720714) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is (4-tert-butylphenyl) N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate.

Molecular Properties

Compound Name(4-tert-butylphenyl) N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate
PubChem CID118720714
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name(4-tert-butylphenyl) N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate
SMILESCC(C)=CCC/C(C)=C/CNC(=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H31NO2/c1-16(2)8-7-9-17(3)14-15-22-20(23)24-19-12-10-18(11-13-19)21(4,5)6/h8,10-14H,7,9,15H2,1-6H3,(H,22,23)/b17-14+
InChIKeyTYRMKVOQKALZJB-SAPNQHFASA-N
XLogP5.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.48
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate?
The IUPAC name of (4-tert-butylphenyl) N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate (CID 118720714) is (4-tert-butylphenyl) N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate.
What is the SMILES notation for (4-tert-butylphenyl) N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate?
The canonical SMILES for (4-tert-butylphenyl) N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate is CC(C)=CCC/C(C)=C/CNC(=O)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl) N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate?
The InChIKey is TYRMKVOQKALZJB-SAPNQHFASA-N. The full InChI is InChI=1S/C21H31NO2/c1-16(2)8-7-9-17(3)14-15-22-20(23)24-19-12-10-18(11-13-19)21(4,5)6/h8,10-14H,7,9,15H2,1-6H3,(H,22,23)/b17-14+.
What are the key properties of (4-tert-butylphenyl) N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate?
(4-tert-butylphenyl) N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate has a molecular weight of 329.48 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate is sourced from PubChem (CID 118720714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).