3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate

C17H23NO2 — CID 23535

IUPAC3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1N
InChIInChI=1S/C17H23NO2/c1-5-17(4,12-8-9-13(2)3)20-16(19)14-10-6-7-11-15(14)18/h5-7,9-11H,1,8,12,18H2,2-4H3
InChIKeyWHIJSULEEDNKPD-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.12
Rot. Bonds6

About 3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate

3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate (PubChem CID 23535) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate.

Molecular Properties

Compound Name3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate
PubChem CID23535
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate
SMILESC=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1N
InChIInChI=1S/C17H23NO2/c1-5-17(4,12-8-9-13(2)3)20-16(19)14-10-6-7-11-15(14)18/h5-7,9-11H,1,8,12,18H2,2-4H3
InChIKeyWHIJSULEEDNKPD-UHFFFAOYSA-N
XLogP4.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Anthranilic Acid
CID 227
Benzocaine
CID 2337
Methyl Anthranilate
CID 8635
Butyl 4-aminobenzoate
CID 2482
Methyl N-methylanthranilate
CID 6826
Cinnamyl Anthranilate
CID 5284369
Ethyl 2-aminobenzoate
CID 6877
Butyl anthranilate
CID 24433
Phenethyl anthranilate
CID 8615
Risocaine
CID 7174
Isobutamben
CID 7176
Allyl anthranilate
CID 24116

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate?
The IUPAC name of 3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate (CID 23535) is 3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate.
What is the SMILES notation for 3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate?
The canonical SMILES for 3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate is C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1N.
What is the InChIKey of 3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate?
The InChIKey is WHIJSULEEDNKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-5-17(4,12-8-9-13(2)3)20-16(19)14-10-6-7-11-15(14)18/h5-7,9-11H,1,8,12,18H2,2-4H3.
What are the key properties of 3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate?
3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate has a molecular weight of 273.38 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate is sourced from PubChem (CID 23535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).